de: Bundesamt für Raumentwicklung (ARE)

de: Verkehr und Mobilität verursachen eine Reihe von Kosten und Nutzen. Ein Teil davon ist für die Verkehrsteilnehmenden direkt spürbar: als Ausgabe für Benzin und ein Zugbillett oder der Nutzen, mit dem Auto oder dem Zug bequem an den Arbeitsort zu gelangen. Indem Verkehrsteilnehmende für Benzin oder Zugbillette bezahlen, übernehmen sie einen Teil der von ihnen verursachten Kosten. Daneben gibt es Kosten, die zwar durch die Mobilität verursacht werden, sich aber nicht im Preis für die Mobilität niederschlagen. Diese so genannten externen Kosten fallen als Folge von Schäden in der Umwelt, bei Unfällen und bei der Gesundheit an. Getragen werden sie von Dritten, der Allgemeinheit oder zukünftigen Generationen.

en: Transport and mobility result in a range of costs and benefits. Some of these are felt directly by transport users: the costs of petrol or a rail ticket, or the benefit of getting to work conveniently by car or train. By paying for fuel or a ticket, transport users assume a share of the costs that they cause. There are other costs, however. Although these are caused by mobility, they are not reflected in its price. These are known as external costs, and they are environmental and accident and health-related in nature. These costs are borne by third parties, by the general public, or by future generations.

fr: Transport et mobilité engendrent de nombreux coûts et bénéfices, dont une partie est directement perceptible par les usagers. Exemples : le coût de l’essence ou du billet de train ou l’avantage d’arriver confortablement au travail en train ou en voiture. En payant pour l’essence ou pour le billet de train, les usagers assument une partie des coûts qu’ils occasionnent. Mais il y a des coûts qui, bien qu’étant occasionnés par la mobilité, ne se répercutent pas sur son prix. Ils sont appelés coûts externes et surviennent sous forme de dommages causés dans les domaines suivants : environnement, accidents, santé. Ils sont assumés par des tiers, par la collectivité voire par les générations futures.

it: direttamente sugli utenti. Si tratta, ad esempio, dei costi della benzina o di un biglietto ferroviario oppure dei benefici legati alla comodità di raggiungere il proprio posto di lavoro in automobile o in treno. Pagando la benzina o il biglietto ferroviario, gli utenti della mobilità riprendono una parte dei costi da loro stessi occasionati. Vi sono inoltre costi, anche essi riconducibili alla mobilità, che però non si riflettono sui costi della mobilità: sono quei costi definiti esterni, causati dai danni in relazione all'ambiente, agli incidenti e alla salute, che vengono sopportati da terzi, dalla collettività o dalle future generazioni.

de: Ergebnistabellen externe Effekte des Verkehrs

en: Results tables external effects of transport

fr: Tableaux des résultats effets externes des transports

it: Tabelle dei risultati effetti esterni dei trasport

en: external-cost transport

de: externe-kosten verkehr

fr: couts-externes transport

it: costi-esterni trasporti

bundesamt-fur-raumentwicklung-are

fr: L'ARE est le centre de compétences de la Confédération pour les questions liées au développement territorial, à la politique des transports, au développement durable ainsi qu'à la coopération transnationale en matière de territoire.

de: Das ARE ist die Fachbehörde des Bundes für Fragen der räumlichen Entwicklung, für die Verkehrspolitik, die nachhaltige Entwicklung sowie die transnationale Zusammenarbeit in räumlichen Belangen.

en: The ARE is the federal government's centre of excellence for issues concerning spatial development, transport policy, sustainable development and international cooperation in spatial planning matters.

it: L'ARE è l'autorità federale responsabile per le questioni di sviluppo territoriale, politica dei trasporti, sviluppo sostenibile e collaborazione transnazionale in ambito territoriale.

de: Bundesamt für Raumentwicklung ARE

en: Federal Office for Spatial Development ARE

fr: Office fédéral du développement territorial ARE

it: Ufficio federale dello sviluppo territoriale ARE

de: Externe Kosten und Nutzen des Verkehrs

title_for_slug: Ergebnistabellen externe Effekte des Verkehrs

heal

de: Gesundheit

en: Health

fr: Santé

it: Salute

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: Externe Kosten und Nutzen 2021, nach Verkehrsmittel und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by mean of transport and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes 2021, par moyen de transport et par sous-domaine de coûts, en CHF (valeur courante)

it: Costi e benefici esterni 2021, per mezzo di trasporto e per sottoarea di costo, in CHF (valore corrente)

de: Externe Effekte des Verkehrs  2021: Haupttabelle

en: External effects of transport 2021 : main table

fr: Effets externes des transports 2021: tableau principal

it: Effetti esterni del trasporto 2021: Tabella principale

de: Externe Kosten und Nutzen des Verkehrs 2010-2020, nach Verkehrsmittel und Kostenbereich, in CHF (laufender Wert)

en: Costs and benefits of transport 2010-2020, by mean of transport and cost domain, in CHF (current value)

fr: Coûts et bénéfices des transports 2010-2020, par moyen de transport et domaine de coût, en CHF (valeur courante)

it: Costi e benefici esterni 2010 - 2020, per mezzo di trasporto e per dominio di costo, in CHF (valore corrente)

de: Externe Effekte des Verkehrs  2010 - 2020: Haupttabelle

en: External effects of transport  2010 - 2020: main table

fr: Effets externes des transports 2010 - 2020: tableau principal

it: Effetti esterni del trasporto 2010 - 2020: Tabella principale

de: Externe Kosten und Nutzen des Verkehrs: Sensitivitätsanalysen 2021, nach Verkehrsmittel und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport : sensitivity analyses 2021, by mean of transport and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports: analyses de sensibilité 2021, par moyen de transport et sous-domaine de coût, en CHF (valeur courante)

it: Costi e benefici esterni del trasporto:  Analisi di sensitività 2021, per mezzo di trasporto e per sottodominio di costo, in CHF (valore corrente)

de: Externe Effekte des Verkehrs 2021: Sensitivitätsanalysen

en: External effects of transport 2021: Sensitivity analyses

fr: Effets externes des transports 2021: Analyses de sensibilité

it: Effetti esterni del trasporto 2021: Analisi di sensitività

de: Externe Kosten und Nutzen 2021 pro Fahrzeug-Kilometer, Tonnen-Kilometer oder Personen-Kilometer, nach Verkehrsmittel und Kostenbereich

en: External costs and benefits 2021 per vehicle-kilometer, ton-kilometer or person-kilometer, by transport mean and cost area, in CHF (current value)

fr: Coûts et bénéfices externes 2021 par véhicule-kilomètre, tonne-kilomètre ou personne-kilomètre, par moyen de transport et domaine de coût.

de: Externe Durchschnittskosten und -nutzen 2021 (pro km)

en: Average external costs and benefits 2021 (per km)

fr: Coûts et bénéfices externes moyens 2021 (par km)

it: Costi e benefici esterni medi 2021 (per km)

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel, Antriebsart (fossil, elektrisch, Rest) und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean, drive type (fossil, electric, rest) and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports en 2021, par mode de transport, par type de propulsion (fossile, électrique, reste) et par sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2021 nach Antriebsart

en: External effects of transport 2021 by drive type

fr: Effets externes des transports 2021 par type de propulsion

it: Effetti esterni del trasporto 2021 per sistema di propulsione

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel, Kanton und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean, canton and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2021, par moyen de transport, canton et sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2021 nach Kanton

en: External effects of transport 2021 by canton

fr: Effets externes des transports 2021 par canton

it: Effetti esterni del trasporto 2021 per Cantone

de: Kosten der Luftverchmutzung von Verkehr 2021, nach Verkehrsmittel, Raumtyp (städtisch, intermediär, ländlich) und Unterkostenbereich, in CHF (laufender Wert)

en: Air pollution Costs of transport 2021, by transport mean, type of area (urban, intermediate, rural) and cost subarea, in CHF (current value)

fr: Coûts de la pollution de l'air des transports 2021, par moyen de transport, type d'espace (urbain, intermédiaire, rural) et sous-domaine de coût, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2021: Kosten von Luftverschmutzung nach Raumtyp

en: External effects of transport 2021: costs of air pollution by type of area

fr: Effets externes des transports 2021: coûts de la pollution de l'air par type d'espace

it: Effetti esterni del trasporto 2021: costi dell'inquinamento atmosferico per tipo di spazio

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel und Kostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean and cost area, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2021, par moyen de transport et domaine de coût, en CHF (valeur courante)

it: Costi e benefici esterni 2021, per mezzo di trasporto e per dominio di costo, in CHF (valore corrente)

de: Ergebnisse externe Effekte des Verkehrs 2021 - Übersichttabelle CH

en: Results external effects of transport 2021 - Summary table CH

fr: Résultats effets externes des transports 2021 - Tableau résumé CH

it: Risultati effetti esterni del trasporto 2021 - Tabella riassuntiva CH

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel, Kostenbereich und Kanton, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean, cost area and canton, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2021, par moyen de transport, domaine de coût et canton, en CHF (valeur courante)

it: Costi e benefici esterni 2021, per mezzo di trasporto, per dominio di costo e per cantone, in CHF (valore corrente)

de: Ergebnisse externe Effekte des Verkehrs 2021 - Übersichttabelle nach Kanton

en: Results external effects of transport 2021 - Summary table by canton

fr: Résultats effets externes des transports 2021 - Tableau résumé par canton

it: Risultati effetti esterni del trasporto 2021 - Tabella riassuntiva per cantone

de: Definition der Kategorien auf Deutsch und Französisch von Verkehrsmitteln, Kostenbereiche, Differenzierungen (Antriebsarten, Kantone, Raumtypen) und Sensitivitätsanalysen

en: Definition of categories in German and French of means of transport, cost areas, differentiations (drive types, cantons, types of area) and sensitivity analyses.

fr: Définition des catégories en allemand et français des moyens de transports, domaines de coûts, différenciations (modes de propulsion, cantons, type d'espace) et analyses de sensibilité

it: Definizione delle categorie tedesche e francesi di mezzi di trasporto, dominio di costo, differenziazione (modalità di propulsione, cantoni, tipo di area) e analisi di sensibilità

de: Metadata externe Effekte des Verkehrs

en: Metadata external effects of transport

fr: Metadonnées effets externes des transports

it: Metadatii effetti esterni dei trasport

de: Zeitverlusten aufgrund überlasteter Strassen (Vergleich zwischen tatsächlicher Fahrzeit und Fahrzeit mit Geschwindigkeit in der Nacht); in Fahrzeugstunden und CHF (laufender Wert); nach Fahrzeugkategorie (PW, Lieferwagen, Schwere Nutzfahrzeuge) und Tagestyp (Woche oder Wochenende).

en: Time lost due to overloaded roads (comparison of actual travel times with those measured at night); in vehicle-hours and CHF (current value); by vehicle category (cars, light commercial vehicles, trucks) and type of day (weekdays or weekends).

fr: Temps perdu à cause de la surcharge des routes (comparaison entre les temps de trajet effectifs et ceux avec vitesse mesurée la nuit); en véhicules-heures et CHF (valeur courante) ; par catégorie de véhicule (voitures, véhicules utilitaires légers, poids lourds) et type de jour (semaine ou week-end).

it: Tempo perso a causa del sovraccarico delle strade (confronto tra i tempi di percorrenza effettivi e quelli misurati di notte); in ore-veicolo e CHF (valore corrente); per categoria di veicoli (automobili, veicoli commerciali leggeri, veicoli commerciali pesanti) e tipo di giorno (giorno feriale o weekend).

de: Zeitverlustkosten durch Strassenüberlastung 2019-2023

en: Delay costs due to overloaded roads 2019-2023

fr: Coûts de pertes de temps dues à la surcharge des routes 2019 - 2023

it: Costo del tempo perso a causa di strade sovraccariche 2019-2023

de: Externe Effekte des Verkehrs  2022: Haupttabelle

en: External effects of transport 2022 : main table

fr: Effets externes des transports 2022: tableau principal

it: Effetti esterni del trasporto 2022: Tabella principale

de: Externe Effekte des Verkehrs 2022: Sensitivitätsanalysen

en: External effects of transport 2022: Sensitivity analyses

fr: Effets externes des transports 2022: Analyses de sensibilité

it: Effetti esterni del trasporto 2022: Analisi di sensitività

de: Externe Durchschnittskosten und -nutzen 2022 (pro km)

en: Average external costs and benefits 2022 (per km)

fr: Coûts et bénéfices externes moyens 2022 (par km)

it: Costi e benefici esterni medi 2022 (per km)

de: Externe Effekte des Verkehrs 2022 nach Antriebsart

en: External effects of transport 2022 by drive type

fr: Effets externes des transports 2022 par type de propulsion

it: Effetti esterni del trasporto 2022 per sistema di propulsione

de: Externe Effekte des Verkehrs 2022 nach Kanton

en: External effects of transport 2022 by canton

fr: Effets externes des transports 2022 par canton

it: Effetti esterni del trasporto 2022 per Cantone

de: Ergebnisse externe Effekte des Verkehrs 2022 - Übersichttabelle CH

en: Results external effects of transport 2022 - Summary table CH

fr: Résultats effets externes des transports 2022 - Tableau résumé CH

it: Risultati effetti esterni del trasporto 2022 - Tabella riassuntiva CH

de: Ergebnisse externe Effekte des Verkehrs 2022 - Übersichttabelle nach Kanton

en: Results external effects of transport 2022 - Summary table by canton

fr: Résultats effets externes des transports 2022 - Tableau résumé par canton

it: Risultati effetti esterni del trasporto 2022 - Tabella riassuntiva per cantone

de: Externe Kosten und Nutzen 2023 pro Fahrzeug-Kilometer, Tonnen-Kilometer oder Personen-Kilometer, nach Verkehrsmittel und Kostenbereich

en: External costs and benefits 2023 per vehicle-kilometer, ton-kilometer or person-kilometer, by transport mean and cost area, in CHF (current value)

fr: Coûts et bénéfices externes 2023 par véhicule-kilomètre, tonne-kilomètre ou personne-kilomètre, par moyen de transport et domaine de coût.

de: Externe Durchschnittskosten und -nutzen 2023 (pro km)

en: Average external costs and benefits 2023 (per km)

fr: Coûts et bénéfices externes moyens 2023 (par km)

it: Costi e benefici esterni medi 2023 (per km)

de: Kosten der Luftverchmutzung von Verkehr 2023, nach Verkehrsmittel, Raumtyp (städtisch, intermediär, ländlich) und Unterkostenbereich, in CHF (laufender Wert)

en: Air pollution Costs of transport 2023, by transport mean, type of area (urban, intermediate, rural) and cost subarea, in CHF (current value)

fr: Coûts de la pollution de l'air des transports 2023, par moyen de transport, type d'espace (urbain, intermédiaire, rural) et sous-domaine de coût, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2023: Kosten von Luftverschmutzung nach Raumtyp

en: External effects of transport 2023: costs of air pollution by type of area

fr: Effets externes des transports 2023: coûts de la pollution de l'air par type d'espace

it: Effetti esterni del trasporto 2023: costi dell'inquinamento atmosferico per tipo di spazio

de: Externe Kosten und Nutzen 2023, nach Verkehrsmittel und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2023, by mean of transport and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes 2023, par moyen de transport et par sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs  2023: Haupttabelle

en: External effects of transport 2023 : main table

fr: Effets externes des transports 2023: tableau principal

it: Effetti esterni del trasporto 2023: Tabella principale

de: Externe Kosten und Nutzen des Verkehrs 2023, nach Verkehrsmittel, Antriebsart (fossil, elektrisch, Rest) und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2023, by transport mean, drive type (fossil, electric, rest) and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports en 2023, par mode de transport, par type de propulsion (fossile, électrique, reste) et par sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2023 nach Antriebsart

en: External effects of transport 2023 by drive type

fr: Effets externes des transports 2023 par type de propulsion

it: Effetti esterni del trasporto 2023 per sistema di propulsione

de: Externe Kosten und Nutzen des Verkehrs 2023, nach Verkehrsmittel, Kanton und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2023, by transport mean, canton and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2023, par moyen de transport, canton et sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2023 nach Kanton

en: External effects of transport 2023 by canton

fr: Effets externes des transports 2023 par canton

it: Effetti esterni del trasporto 2023 per Cantone

de: Externe Effekte des Verkehrs 2023: Sensitivitätsanalysen

en: External effects of transport 2023: Sensitivity analyses

fr: Effets externes des transports 2023: Analyses de sensibilité

it: Effetti esterni del trasporto 2023: Analisi di sensitività

de: Ergebnisse externe Effekte des Verkehrs 2023 - Übersichttabelle CH

en: Results external effects of transport 2023 - Summary table CH

fr: Résultats effets externes des transports 2023 - Tableau résumé CH

it: Risultati effetti esterni del trasporto 2023 - Tabella riassuntiva CH

de: Ergebnisse externe Effekte des Verkehrs 2023 - Übersichttabelle nach Kanton

en: Results external effects of transport 2023 - Summary table by canton

fr: Résultats effets externes des transports 2023 - Tableau résumé par canton

it: Risultati effetti esterni del trasporto 2023 - Tabella riassuntiva per cantone


$oid: OBSOLETE

en: Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal–organic frameworks. They are of particular interest for gas separation or storage applications, for instance, as methane adsorbents for a vehicular natural gas tank or other portable applications. PPNs are self-assembled from distinct building units; here, we utilize commercially available chemical fragments and two experimentally known synthetic routes to design in silico a large database of synthetically realistic PPN materials. All structures from our database of 18,000 materials have been relaxed with semiempirical electronic structure methods and characterized with Grand-canonical Monte Carlo simulations for methane uptake and deliverable (working) capacity. A number of novel structure–property relationships that govern methane storage performance were identified. The relationships are translated into experimental guidelines to realize the ideal PPN structure. We found that cooperative methane–methane attractions were present in all of the best-performing materials, highlighting the importance of guest interaction in the design of optimal materials for methane storage.

materialscloud

approval_status: approved

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

political_level: other

state: active

type: organization

psi

capacity: public

en: In Silico Design of Porous Polymer Networks: High Throughput Screening for Methane Storage Materials

type: dataset

key: guid

key: uri

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

database

display_name: database

dc

display_name: dc

deliverable-capacities

display_name: deliverable-capacities

gcmc

display_name: gcmc

grand-canonical-monte-carlo

display_name: grand-canonical-monte-carlo

high-throughput

display_name: high-throughput

methane-storage

display_name: methane-storage

nanoporous

display_name: nanoporous

porous-polymer-networks

display_name: porous-polymer-networks

ppn

display_name: ppn

three-dimensional

display_name: three-dimensional


en: Metal-organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. The attractive feature of MOFs is that by changing the ligand and/or metal, they can be chemically tuned to perform optimally for a given application. In most, if not all, of these applications one also needs a material that has a sufficient mechanical stability, but our understanding of how changes in the chemical structure influence mechanical stability is limited. In this work, we rationalize how the mechanical properties of MOFs are related to framework bonding topology and ligand structure. We illustrate that the functional groups on the organic ligands can either enhance the mechanical stability through formation of a secondary network of non-bonded interactions, or soften the material by destabilizing the bonded network of a MOF. In addition, we show that synergistic effect of the bonding network of the material and the secondary network is required to achieve optimal mechanical stability of a MOF. The developed molecular insights in this work can be used for systematic improvement of the mechanical stability of the materials by careful selection of the functional groups.

en: Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

marvel

display_name: marvel

mechanical-properties

display_name: mechanical-properties

nanoporous-materials

display_name: nanoporous-materials

stability

display_name: stability


en: This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased with a history-dependent potential (such as Metadynamics), and calculate unbiased thermodynamic observables. Since it uses the trajectory itself as a proxy of a grid, its scaling does not depend on the dimensionality of the space explored. In addition, thanks to its formulation, it is less affected by out-of-equilibrium points that characterize the early stages of a biased calculation and are usually discarded. Thanks to this feature, it can be used to increase the statistics when evaluating a thermodynamic observable from biased calculation.

en: Iterative unbiasing of quasi-equilibrium sampling

enhanced-sampling

display_name: enhanced-sampling

epfl

display_name: epfl

erc

display_name: erc

molecular-dynamics

display_name: molecular-dynamics

snsf

display_name: snsf

statistical-mechanics

display_name: statistical-mechanics


en: Weyl semimetals are crystals in which electron bands cross at isolated points in momentum space. Associated with each crossing point (or Weyl node) is an integer topological invariant known as the Berry monopole charge. The discovery of new classes of Weyl materials is driving the search for novel properties that derive directly from the Berry charge. The circular photogalvanic effect (CPGE), whereby circular polarized light generates a current whose direction depends on the helicity of the absorbed photons, is a striking example of a macroscopic property that emerges from Weyl topology. Recently, it was predicted that the rate of current generation associated with optical transitions near a Weyl node is proportional to its monopole charge. In Weyl semimetals that retain mirror symmetry the current is strongly suppressed by contributions from energy equivalent nodes of opposite charge. However, when all mirror symmetries are broken, as in chiral Weyl systems, nodes with opposite topological charge are no longer degenerate, opening a window of photon energies where the CPGE derived from the topological band structure can emerge. In this work we report the photon-energy dependence of the CPGE in the chiral Weyl semimetal RhSi. The spectrum reveals a helicity-sensitive response in a low-energy window that closes at 0.65 eV, in quantitative agreement with the bandstucture recently predicted from DFT calculations.

en: Helicity-dependent photocurrents in the chiral Weyl semimetal RhSi

cpge

display_name: cpge

rhsi

display_name: rhsi

thz

display_name: thz

weyl

display_name: weyl


en:
Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to the physical sciences. This is especially true for models targeting the properties of matter at the atomic scale. Both established and state-of-the-art approaches, with almost no exceptions, are built to be exactly equivariant to translations, permutations, and rotations of the atoms. Incorporating symmetries—rotations in particular—constrains the model design space and implies more complicated architectures that are often also computationally demanding. There are indications that unconstrained models can easily learn symmetries from data, and that doing so can even be beneficial for the accuracy of the model. We demonstrate that an unconstrained architecture can be trained to achieve a high degree of rotational invariance, testing the impacts of the small symmetry breaking in realistic scenarios involving simulations of gas-phase, liquid, and solid water. We focus specifically on physical observables that are likely to be affected—directly or indirectly—by non-invariant behavior under rotations, finding negligible consequences when the model is used in an interpolative, bulk, regime. Even for extrapolative gas-phase predictions, the model remains very stable, even though symmetry artifacts are noticeable. We also discuss strategies that can be used to systematically reduce the magnitude of symmetry breaking when it occurs, and assess their impact on the convergence of observables.

This archive collect the input files, scripts, and data for the paper referenced below. In particular, it contains the trained MLIP for this work, the input files for simulations, the post-processing scripts and their outputs, as well as the plotting scripts and resulting figures. A detailed readme can be found below, and a more detailed one in each subfolder.

The data in this archive is mirrored at https://github.com/sirmarcel/eqt-archive, where issues can be raised and discussed.

en: Probing the effects of broken symmetries in machine learning

equivariance

display_name: equivariance

machine-learning

display_name: machine-learning

water

display_name: water


en: Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of the constant chemical potential molecular dynamics (CμMD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.

en: Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations

constant-chemical-potential-simulations

display_name: constant-chemical-potential-simulations

solution

display_name: solution


en: We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CH₃NH₃PbI₃ using ab initio many-body calculations and an exactly solvable model. We demonstrate that electrons and holes near the band edges primarily interact with three distinct groups of longitudinal-optical vibrations, in order of importance: the stretching of the Pb-I bond, the bending of the Pb-I-Pb bonds, and the libration of the organic cations. These polar phonons induce ultrafast intraband carrier relaxation over timescales of 6–30 fs and yield polaron effective masses 28% heavier than the bare band masses. These findings allow us to rationalize previous experimental observations and provide a key to understanding carrier dynamics in halide perovskites.

en: Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles-calculations

display_name: first-principles-calculations

perovskite

display_name: perovskite

prace

display_name: prace

semiconductors

display_name: semiconductors


en: We present a scheme to extract the adsorption energy, adsorbate interaction parameter and the saturation coverage from temperature programmed desorption (TPD) experiments. We propose that the coverage dependent adsorption energy can be fit using a functional form including the configurational entropy and linear adsorbate-adsorbate interaction terms. As one example of this scheme, we analyze TPD of CO desorption on Au(211) and Au(310) surfaces. We determine that under atmospheric CO pressure, the steps of both facets adsorb between 0.4-0.9 ML coverage of CO*. We compare this result against energies obtained from five density functionals, RPBE, PBE, PBE-D3, RPBE-D3 and BEEF-vdW. We find that the energies and equilibrium coverages from RPBE-D3 and PBE are closest to the values determined from the TPD. This dataset contains all the DFT calculations run using AiiDA.

en: How to extract adsorption energies, adsorbate-adsorbate interaction parameters, and saturation coverages from temperature programmed desorption experiments

benchmark

display_name: benchmark

catalysis

display_name: catalysis


en:
Selector devices are indispensable components of large-scale nonvolatile memory and neuromorphic array systems. Besides the conventional silicon transistor, two-terminal ovonic threshold switching (OTS) devices with much higher scalability are currently the most industrially favored selector technology. Despite industrial confidence in OTS selectors, current devices rely heavily on intricate control of material stoichiometry and generally suffer from toxic and complex dopants to remedy the intrinsic demerits of the principal functioning materials. Here, we report on a selector with a large drive current density of 34 MA/cm2 and a ~106 high nonlinearity, realized in an environment-friendly and earth-abundant sulfide binary semiconductor, GeS. Both experiments and first-principles calculations have revealed Ge pyramid-dominated network and high density of near-valence band trap states in amorphous GeS. The high drive current capacity is associated with the strong Ge-S covalency and the high nonlinearity could arise from the synergy of the mid-gap traps assisted electronic transition and local Ge-Ge chain growth as well as locally enhanced bond alignment under high electric field. Besides the superior selector function, we have also demonstrated stochastic integrate-and-fire neuron behavior using GeS device, providing an intriguing opportunity for all-chalcogenide neuromorphic electronics.
The source data underlying Figs. 1c-e, Figs. 2a–e, and Figs. 3b, d, f are provided as a Source Data file.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

en: Ultrahigh drive current and large selectivity in GeS selector

ges

display_name: ges

ots

display_name: ots

phase-change-memory

display_name: phase-change-memory

selector

display_name: selector


en: While alloy design has practically shown an efficient strategy to mediate two seemingly conflicted performances of writing speed and data retention in phase-change memory, the detailed kinetic pathway of alloy-tuned crystallization is still unclear. Here, we propose hierarchical melt and coordinate bond strategies to solve them, where the former stabilizes a medium-range crystal-like region and the latter provides a rule to stabilize amorphous. The Er0.52Sb2Te3 compound we designed achieves writing speed of 3.2 ns and ten-year data retention of 161 °C. We provide a direct atomic-level evidence that two neighbor Er atoms stabilize a medium-range crystal-like region, acting as a precursor to accelerate crystallization; meanwhile, the essential reason of stabilization originates from the formation of coordinate bonds by sharing lone-pair electrons of chalcogenide atoms with the empty 5d orbitals of Er atoms. The two rules pave the way for the development of storage-class memory with excellent comprehensive performance to achieve next revolutionary technology node.

en: Designing crystallization to tune the performance of phase-change memory: rules of hierarchical melt and coordinate bond

envi

en: Environment

coordinate-bond

display_name: coordinate-bond

er-sb-te

display_name: er-sb-te

experimental

display_name: experimental

hierarchical-melt

display_name: hierarchical-melt


en: We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We find the x-ray diffraction spectral shape at the Mn L2,3 edges change as a function of temperature below TN for this material. Using a combination of phenomenological arguments and computations using the DFT-based FDMNES code, we attribute the difference spectra to be a result of interference of scattered amplitudes from the canted magnetic dipole and higher-order magnetoelectric multipoles.

en: Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃

dft

display_name: dft

marvel

display_name: marvel

snsf

display_name: snsf


en: The nature of the liquid–solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic thermodynamics, neglecting the atomistic nature of the liquid–solid interface. Here, experimental observations and molecular dynamics simulations are employed to identify the 3D nature of an atomic‐scale ordering of liquid Ga in contact with solid GaAs in a nanowire growth configuration. An interplay between the liquid ordering and the formation of a new bilayer is revealed, which, contrary to the established theories, suggests that the preference for a certain polarity and polytypism is influenced by the atomic structure of the interface. The conclusions of this work open new avenues for the understanding of crystal growth, as well as other processes and systems involving a liquid–solid interface.

en: 3D ordering at the liquid–solid polar interface of nanowires

gaas

display_name: gaas

gallium-arsenide

display_name: gallium-arsenide

machine-learning-potential

display_name: machine-learning-potential

molecular-dynamics-simulations

display_name: molecular-dynamics-simulations

nanowire

display_name: nanowire

neural-network-potential

display_name: neural-network-potential

ordering-at-the-interface

display_name: ordering-at-the-interface


en: This record contains the results of the first experimental investigation of the change in the electron dynamics across the topological phase transition from the type-II Weyl semimetal phase of MoTe2 to the trivial phase. By using the capability of time-resolved ARPES to access the unoccupied density of states, we succeed in transiently populating the Weyl points, which are otherwise above the Fermi level and out of the reach of conventional ARPES. We observe a bottleneck in the electron dynamics when the Weyl points annihilate and gaps are opened in the high-temperature trivial phase. This interpretation is supported by the observation that, in the "sister" compound WTe2 the dynamics is not affected by the change in temperature, and it is always much slower, thus reflecting the larger energy separation between the valence and conduction band.

en: Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe2 measured by time- and angle-resolved photoelectron spectroscopy

electron-dynamics

display_name: electron-dynamics

electronic-bands

display_name: electronic-bands

erc

display_name: erc

topological-phase-transition

display_name: topological-phase-transition

type-ii-weyl-semimetal

display_name: type-ii-weyl-semimetal


en: A central goal of condensed matter physics is to understand the rich and diverse electronic and optical properties that emerge as wavelike electrons move through the periodically-arranged atoms in crystalline materials. However, more than 90 years after Bloch derived the functional forms of electronic waves in crystals (now known as Bloch wavefunctions) rapid scattering processes have so far prevented their direct experimental reconstruction. In high-order sideband generation (HSG), electrons and holes generated in semiconductors by a near-infrared (NIR) laser are accelerated to high kinetic energy by a strong terahertz field, and recollide to emit NIR sidebands before they are scattered. Here we reconstruct the Bloch wavefunctions of two types of holes in gallium arsenide wavelengths much longer than the spacing between atoms by experimentally measuring sideband polarizations and introducing an elegant theory that ties those polarizations to quantum interference between different recollision pathways. These Bloch wavefunctions are compactly visualized on the surface of a sphere. Because HSG can, in principle, be observed from any direct-gap semiconductor or insulator, we expect the method introduced in this Article can be used to reconstruct low-energy Bloch wavefunctions in a large class of bulk and nanostructured crystalline materials, and thus enable important new insights into the origin and engineering of electronic and optical properties of condensed matter. This record contains the data and analysis scripts used for these experiments.

en: Reconstruction of Bloch wavefunctions of holes in a semiconductor

bloch-wavefunctions

display_name: bloch-wavefunctions

condensed-matter-physics

display_name: condensed-matter-physics

experimental

display_name: experimental

luttinger-hamiltonian

display_name: luttinger-hamiltonian

non-equilibrium-physics

display_name: non-equilibrium-physics

nonlinear-optics

display_name: nonlinear-optics

terahertz

display_name: terahertz


en: Cif files of relaxed "derived" copper surfaces from Cu2O, Cu2S, Cu3N, and Cu3P using EMT and published in J Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell, ACS Energy Letters, "The role of roughening to enhance selectivity to C2+ products during CO2 electroreduction on copper" (2021). These structures were used to evaluate the effect of roughening on catalytic selectivity of copper in electrochemcial CO2 reduction into valuable products such as fuels and commodity chemicals.

en: Atomic structures of 100nm x 100nm large oxide-, nitride-, sulfide-, and phosphide-derived copper surfaces

atomic-coordinates

display_name: atomic-coordinates

copper

display_name: copper

surface-structure

display_name: surface-structure


en: The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in quantum mechanics and also in device physics, as it allows the understanding of band alignment at heterostructures and gap states formation at the metal/semiconductor interface, the role of defects and contaminants is rarely taken into account. Here, by using first principles simulations, we present an extensive study of the work function dependence on nitrogen vacancies and surface oxidation for different TiN surface orientations. The results complement and explain a number of existent experimental data, and provide a useful tool to tailoring transport properties of TiN electrodes in device simulations.

en: Controlling the TiN electrode work function at the atomistic level: a first principles investigation

defects

display_name: defects

dft

display_name: dft

electrodes

display_name: electrodes

gates

display_name: gates

intersect

display_name: intersect

oxidation

display_name: oxidation

titanium-nitride

display_name: titanium-nitride


en: Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric materials. However, the detection of these magneto-electric multipoles is often not straightforward as they remain "hidden" in conventional experiments in part since many magneto-electrics exhibit combined 𝓘𝓣 symmetry. In the present work, we show that the anti-symmetric Compton profile is a unique signature for all the magneto-electric multipoles, since the asymmetric magnetization density of the magneto-electric multipoles couples to space via spin-orbit coupling, resulting in an anti-symmetric Compton profile. We develop the key physics of the anti-symmetric Compton scattering using symmetry analysis and demonstrate it using explicit first-principles calculations for two well-known representative materials with magneto-electric multipoles, insulating LiNiPO₄ and metallic Mn₂Au. Our work emphasizes the crucial roles of the orientation of the spin moments, the spin-orbit coupling, and the band structure in generating the anti-symmetric Compton profile in magneto-electric materials.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

en: Revealing hidden magneto-electric multipoles using Compton scattering

compton-scattering

display_name: compton-scattering

density-functional-theory

display_name: density-functional-theory

erc

display_name: erc

horizon-europe

display_name: horizon-europe

magneto-electric-multipoles

display_name: magneto-electric-multipoles


en:
This repository has the input files and a guide to recreate the data from "The importance of reference frame for pressure at the liquid-vapour interface" (https://arxiv.org/abs/2107.00499). It requires the Flowmol code to be downloaded and built from https://github.com/edwardsmith999/flowmol (it should work with the latest version but the paper was generated from commit c4a52d434053d676c0281449b0fce7112116fd54 or the persistent version linked to DOI https://doi.org/10.5281/zenodo.4639546). The included README.txt file outlines how to do this. The input files are also included on the Github repository. The summarised data is also included as a Python pickle (summary.p) with scripts to produce all plots from the paper. This data, which shows the profile going through a liquid vapour interface, can be analysed in Python.

The abstract for the article, which explains the importance of this data, is as follows: The local pressure tensor is non-unique, a fact which has generated confusion and debate in the seventy years since the seminal work by Irving Kirkwood. This non-uniqueness is normally attributed to the interaction path between molecules, especially in the interfacial-science community. In this work we reframe this discussion of non-uniqueness in terms of the location, or reference frame, used to measure the pressure. By using a general mathematical description of the liquid-vapour interface, we obtain a reference frame that moves with the interface through time, providing a new insight into the pressure. We compare this instantaneous moving reference frame with the fixed Eulerian one. Through this process, we show the requirement that normal pressure balance at the moving surface is satisfied by surface fluxes, however an additional corrective term based on surface curvature is required for the average pressure in a volume. We make the case that a focus on the path of integration is the cause of much of the confusion in the literature. Using an explicit reference frame with a more general derivation of pressure clarifies some of the issues of uniqueness in the pressure tensor and provides a pressure tensor which is defined at any instant in time and valid away from thermodynamic equilibrium.

envi

en: Environment

flowmol

display_name: flowmol

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

python-pickle

display_name: python-pickle

software-input-files

display_name: software-input-files


en: Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms ("rattlers"), usually leading to a reduction in thermal conductivity that can be exploited for thermoelectric applications. Here, we leverage the recently introduced Wigner formulation of thermal transport to elucidate the microscopic physics underlying heat conduction in skutterudites, showing that filler atoms can drive a crossover from the Boltzmann to the Wigner regimes of thermal transport, i.e., from particlelike conduction to wavelike tunneling. At temperatures where the thermoelectric efficiency of skutterudites is largest, wavelike tunneling can become comparable to particlelike propagation. We define a Boltzmann deviation descriptor able to differentiate the two regimes and relate the competition between the two mechanisms to the materials' chemistry, providing a design strategy to select rattlers and identify optimal compositions for thermoelectric applications.

en: Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites

marvel

display_name: marvel

phonons

display_name: phonons

thermal-conductivity

display_name: thermal-conductivity

thermoelectrics

display_name: thermoelectrics


en:
The potential profile and the energy level offset of core/shell heterostructured nanocrystals (h-NCs) determine the photophysical properties and the charge transport characteristics of h-NC solids. However, limited material choices for heavy metal-free III-V/II-VI h-NCs pose challenges in comprehensive control of the potential profile. Herein, we present an approach to such control by steering dipole densities at the interface of III-V/II-VI h-NCs. The controllable heterovalency at the interface is responsible for interfacial dipole densities that result in the vacuum-level shift, providing an additional knob for the control of optical and electrical characteristics of h-NCs. The synthesis of h-NCs with atomic precision allows us to correlate interfacial dipole moments with the nanocrystals' photochemical stability and optoelectronic performance.

The description was referred to the abstract of the original paper. All numerical data of the main figures in the articles are included in this data repository.
In particular, each tab of the data file indicates each panel in the main figures.
Please refer to the main research article.

en: Interface polarization in heterovalent core/shell nanocrystals

experimental

display_name: experimental

heterostructured-nanocrystal

display_name: heterostructured-nanocrystal

interface-polarization

display_name: interface-polarization


en: The mapped gaussian process (MGP) force-field used to elucidate the surface alloying of Cu-Zn. The force-field is made based on first-principles data by using machine-learning technique called Gaussian Process as implemented in FLARE package (https://github.com/mir-group/flare). Active and on-the-fly learning were employed to build the database efficiently. The simulation reveals atomistic details of the alloying process, i.e., the incorporation of deposited Zn adatoms to the Cu substrate. The surface alloying is found to start at upper and lower terraces near the step edge, which emphasize the role of steps and kinks in the alloying. The incorporation of Zn at the middle terrace was found at the later stage of the simulation.

en: The mapped gaussian process (MGP) force-field of Cu-Zn surface alloy

cu-zn-surface

display_name: cu-zn-surface

first-principles

display_name: first-principles

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics


en:
**Data for Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface**
Jan Weinreich, Anton Römer, Martín Leandro Paleico, and Jörg Behler

53 841 reference structures of alpha brass (less 40 % Zn) with following split
 - 4009 brass clusters
 - 8492 molten brass bulk structures
 - 8964 copper slabs, and 16 878 brass slabs
 - 5377 copper bulk structures
 - 10 121 brass bulk structures have been included.

53 841 total energies and 8 903 340 force components. The ranges of values for the energies and force components to be fitted have a width of about 2 eV/atom and 15 eV/Å, respectively. However, some structures may have slightly higher Zn content as discussed in Fig 3 (https://arxiv.org/abs/2001.10906)

The archive contains an easily usable npz file as well as the original input.data file used to fit the potential energy surface. Additionally a Jupyter notebook describes in great detail how the data was converted to the npz format and how to read the data e.g. for subsequent use with python. In addition an example VASP calculation was added to provide detailed information about how the reference data was calculated with DFT.

DETAILS:
- DFT PB VASP-5.3 target accuracy of the total energy few meV/atom
- Convergence tests with respect to the number of k-points showed that in order to fulfill this criterion a k-point grid of 12 × 12 × 12 is needed for a conventional four-atom copper fcc unit cell with a lattice constant of about 3.63 Å along with a plane wave cutoff energy of 500 eV and projector augmented wave potentials.(61,63)
- Larger systems have been calculated using an adapted k-point grid corresponding to the same k-point density. The Γ-point centered k-point grids have been constructed employing the Monkhorst–Pack scheme. For surface calculations, 4–14 layer slabs with a total vacuum thickness of at least 8 Å have been used.
- In the case of cluster calculations, which have also been treated in a periodic setup, the periodic images of the clusters have been separated by at least 8 Å in all three spatial directions. The convergence of very large clusters with diameters of d ≈ 22 Å, which have been used to include specific atomic environments in the data set, has been extensively tested and we found that using the Γ-point only is sufficient to reach the required convergence level.

en: Properties of α-brass nanoparticles. 1. Neural network potential energy surface

alloys

display_name: alloys

brass

display_name: brass

database

display_name: database

dft

display_name: dft

neural-networks

display_name: neural-networks

potential-energy-surfaces

display_name: potential-energy-surfaces


en: Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, α-MnO₂ and β-MnO₂. In particular, we determine the fundamental band gaps, the macroscopic dielectric constants, the magnetic moments of the Mn atoms, the band structures and the associated densities of states. Additionally, we obtain the imaginary component of the dielectric function ε₂(𝜔) from the solution of the  Bethe–Salpeter equation. For β-MnO₂, we record overall good agreement when comparing the density of states with XPS/BIS spectra and the dielectric function ε₂(𝜔) with optical response spectra. Applied to α-MnO₂, whose pristine bulk structure is poorly characterized, our work provides a prediction at the same level of theory. The quality of the achieved description is further supported by comparisons with experimental spectra of nanostructured and doped variants. This study demonstrates that state-of the-art GW methods successfully account for key electronic-structure features of MnO₂ polymorphs.

en: Electronic structure of α-MnO₂ and β-MnO₂ through GW with vertex corrections

electronic-structure

display_name: electronic-structure

gw

display_name: gw

manganese-oxide

display_name: manganese-oxide

many-body-perturbation-theory

display_name: many-body-perturbation-theory

vertex-corrections

display_name: vertex-corrections


en:
We propose a variational algorithm to study the real time dynamics of quantum systems as a ground-state problem on quantum devices. The method is based on the original proposal of Feynman and Kitaev to encode time into a register of auxiliary qubits.
We prepare the Feynman-Kitaev Hamiltonian acting on the composed system as a qubit operator and find an approximate ground state using the Variational Quantum Eigensolver. We apply the algorithm to the study of the dynamics of a transverse field Ising chain with an increasing number of spins and time steps, proving a favorable scaling in terms of the number of two qubit gates.
Through numerical experiments, we investigate its robustness against hardware noise, showing that the method can be use to evaluate dynamical properties of quantum systems and detect the presence of dynamical quantum phase transitions by measuring Loschmidt echoes.
The scripts provided implement the algorithm both in Python, using the Qiskit library, and in Julia, using the Yao.jl package.
Moreover, we included the data to reproduce the figures of the manuscript without running the simulations.

en: Variational dynamics as a ground-state problem on a quantum computer

marvel

display_name: marvel

quantum-computing

display_name: quantum-computing

quantum-simulation

display_name: quantum-simulation

real-time-evolution

display_name: real-time-evolution


en: The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related to static correlation error, in approximate density functional theory. The magnetic analog of Koopmans' theorem in density functional theory is also derived. Moving to fractional electron count, the tilted-plane condition is derived, lifting certain assumptions in previous works. This generalization of the flat-plane condition characterizes the total energy surface of a finite system for all values of electron count N and magnetization M. This result is used in combination with tabulated spectroscopic data to show the flat-plane structure of the oxygen atom, among others. We find that derivative discontinuities with respect to electron count sometimes occur at noninteger values. A diverse set of tilted-plane structures is shown to occur in d-orbital subspaces, depending on chemical coordination. General occupancy-based total-energy expressions are demonstrated thereby to be necessarily dependent on the symmetry-imposed degeneracies.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Tilted-plane structure of the energy of finite quantum systems

density-functional-theory

display_name: density-functional-theory

static-correlation-error

display_name: static-correlation-error


en: Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals Ti and Al and report the results of an extensive structure prediction study on the ternary titanium-carbon-oxygen (Ti-C-O) and aluminium-carbon-oxygen (Al-C-O) systems. We map out for the first time the full phase stability of Ti-C-O and Al-C-O compounds using first-principles calculations, through simple, effcient and highly parallel random structure searching in conjunction with techniques based on complex network theory. This record contains the crystal structures used to generate our ternary convex hulls for these systems. We provide input files for the CASTEP density-functional theory code, crystallographic '.res' files of the relaxed structures, and CASTEP output files showing atomic positions and forces calculated during relaxation.

materialscloud

en: Materials Cloud

en: Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery

carbonate-minerals

display_name: carbonate-minerals

structure-prediction

display_name: structure-prediction

ternary-systems

display_name: ternary-systems


en: Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices of varying thickness (n=2,4,6). We find that the properties of the thinnest superlattice (n=2) are similar to the celebrated half-metallic ferromagnetic alloy La2/3Sr1/3MnO₃, with quenched Jahn-Teller distortions. At intermediate thickness (n=4), the a⁻a⁻a⁻ tilting pattern transitions to the a⁻a⁻c⁺ tilting pattern, driven by the lattice degrees of freedom in the LaMnO₃ region. The emergence of the Jahn-Teller modes and the spatial extent needed for their development play a key role in this structural transition. For the largest thickness considered (n=6), we unveil an emergent separation of Jahn-Teller and volume-breathing orders in the ground-state structure with the a⁻a⁻c⁺ tilting pattern, whereas it vanishes in the antiferromagnetic configurations. The ground state of all superlattices is half-metallic ferromagnetic, not affected by the underlying series of structural transitions. Overall, these results outline a thickness-induced crossover between the physical properties of bulk La2/3Sr1/3MnO₃ and bulk LaMnO₃. The dataset includes the fully relaxed atomic positions of the most favorable tilting patterns, as well as the main output files of the electronic structure calculations. Selected files for the density of states are also included.

en: Emergent half-metal with mixed structural order in (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices

envi

en: Environment

dft

display_name: dft

dftu

display_name: dftu

electronic-properties

display_name: electronic-properties

magnetic-properties

display_name: magnetic-properties

oxide-heterostructures

display_name: oxide-heterostructures


en:
The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based super alloys are calculated by using ab initio density functional theory methods. The alloys are in the face centered cubic lattice having 864 atoms and eleven elements: Haynes282 (Ni₄₄₄Cr₂₀₂Co₇₉Al₅₆Ti₂₅Mo₂₅Fe₁₂Mn₃Si₅C₁₂B) and Inconel740 (Ni₃₇₃Cr₂₄₆Co₁₅₃Al₃₃Ti₂₁Nb₆MoFe₆
Mn₃Si₁₇C₅). These multi-component alloys have very complex electronic structure, bonding and partial charge distributions depending on the composition and strength of local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Comparison with more conventional high entropy alloys with equal components are discussed.

en: Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740

effective-charge

display_name: effective-charge


en: In industrial metal forming processes, the generation of datasets for inline and optical quality assessment is expensive and time-consuming. Within the research project SimKI, conventional metal forming plants were digitalized under use of perception-based sensors in combination with a completely redesigned forming tool. The integration of optical quality observation methods connected with a retrofitting approach of the press tool provides the opportunity to generate an information-feedback loop that predicts part defects prior to their occurrence. The SimKI-method additionally combines conventional statistical measurement methods with AI-based defect detection algorithms that are trained by a) generic datasets of a finite-element simulation, b) real component images of a 3D imaging device, and c) a combination of both. The generated datasets are used to accelerate the training of a DNN-based algorithm in order to identify the position and deviation from the agreed quality. The high degree of innovation is based on obtaining real-time component quality information under use of AI-based optical quality assessment, which in turn provides information to the control algorithm of the smart forming tool.

en: Recursive quality optimization of a smart forming tool under use of perception based hybrid datasets for training of a deep neural network

artificial-intelligence

display_name: artificial-intelligence

defect-detection

display_name: defect-detection

gocator

display_name: gocator


en: We present evidence of a strong circular photon drag effect (PDE) in topological insulators (TIs) through the observation of threefold rotationally symmetric helicity-dependent topological photocurrents using THz spectroscopy in epitaxially-grown Bi₂Se₃ with reduced crystallographic twinning. We establish how twinned domains introduce competing nonlinear optical (NLO) responses inherent to the crystal structure that obscure geometry-sensitive optical processes through the introduction of a spurious mirror symmetry. Minimizing the twinning defect reveals strong NLO response currents whose magnitude and direction depend on the alignment of the excitation to the crystal axes and follow the threefold rotational symmetry of the crystal. Notably, photocurrents arising from helical light reverse direction for left/right circular polarizations and maintain a strong azimuthal dependence—a result uniquely attributable to the circular PDE, where the photon momentum acts as an applied in-plane field stationary in the laboratory frame. Our results demonstrate new levels of control over the magnitude and direction of photocurrents in TIs and that the study of single-domain films is crucial to reveal hidden phenomena that couple topological order and crystal symmetries.

en: Emergence of threefold symmetric helical photocurrents in epitaxial low twinned Bi₂Se₃

electronic-structure

display_name: electronic-structure

experimental

display_name: experimental

photon-drag-effect

display_name: photon-drag-effect

spectroscopy

display_name: spectroscopy

terahertz

display_name: terahertz

topological-materials

display_name: topological-materials


en: A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric synthesis, truly general catalysts are difficult or expensive to discover via traditional high-throughput screening and are, therefore, rare. Existing computational tools accelerate the evaluation of reaction conditions from a pre-defined set of experiments to identify the most general ones, but cannot generate entirely new catalysts with enhanced substrate breadth. For these reasons, we report an inverse design strategy based on the open-source genetic algorithm NaviCatGA and on the OSCAR database of organocatalysts to simultaneously probe the catalyst and substrate scope and optimize generality as primary target. We apply this strategy to the Pictet–Spengler condensation, for which we curate a database of 820 reactions, used to train statistical models of selectivity and activity. Starting from OSCAR, we define a combinatorial space of millions of catalyst possibilities, and perform evolutionary experiments on a diverse substrate scope that is representative of the whole chemical space of tetrahydro-β-carboline products. While privileged catalysts emerge, we show how genetic optimization can address the broader question of generality in asymmetric synthesis, extracting structure–performance relationships from the challenging areas of chemical space.

en: A genetic optimization strategy with generality in asymmetric organocatalysis as primary target

catalysis

display_name: catalysis

enantioselectivity

display_name: enantioselectivity

generality

display_name: generality

genetic-optimization

display_name: genetic-optimization

machine-learning

display_name: machine-learning

nccr-catalysis

display_name: nccr-catalysis

organic-molecules

display_name: organic-molecules

organocatalysis

display_name: organocatalysis


en: Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Raman spectra can be simulated using atomistic first-principles methods but these are computationally demanding and thus the existing databases of computational Raman spectra are fairly small. We developed an optimized workflow to efficiently calculate the Raman tensors, from which the Raman spectra can be straightforwardly simulated. The workflow was benchmarked and validated by comparison to experiments and previous computational methods for select technologically relevant material systems. Using the workflow, we performed high-throughput calculations for a large set of materials (5099) belonging to many different material classes, and collected the results to a database.

en: High-throughput computation of Raman spectra from first principles

density-functional-theory

display_name: density-functional-theory

high-throughput

display_name: high-throughput

raman-tensors

display_name: raman-tensors


en: The understanding of dynamic process of epitaxial microstructure forming in laser additive manufacturing is of vital importance for achieving products with single crystalline texture. Here, we perform in-situ, real-time synchrotron Laue diffraction experiments to capture the microstructural evolution of nickel-based single-crystal superalloys during rapid laser remelting process. In-situ synchrotron radiation Laue diffraction characterizes the crystal rotation behavior and stray grains formation process. With complementary thermo-mechanical coupled finite element simulation and molecular dynamics simulation, we identify that the crystal rotation is governed by the localized heating/cooling heterogeneity induced deformation gradient, and that the subgrains rotation caused by rapid dislocation movement and complex stress field could be the major mechanism in the generation of granular stray grains at the bottom of the melt pool.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Dynamic crystal rocking of nickel-based single crystal superalloy during the epitaxial growth of the additive manufacturing process

in-situ-laue-diffraction

display_name: in-situ-laue-diffraction

laser-remelting

display_name: laser-remelting

microstructural-evolution

display_name: microstructural-evolution

nickel-based-superalloy

display_name: nickel-based-superalloy


en: Hydroxyapatite (HA, Ca10PO4(OH)2) is a widely explored material in the experimental domain of biomaterials science, because of its resemblance with natural bone minerals. Specifically, in the bioceramic community, HA doped with multivalent cations (e.g., Mg+2, Fe+2, Sr+2, etc.) has been extensively investigated in the last few decades. Experimental research largely established the critical role of dopant content on the changes in mechanical and biocompatibility properties. The plethora of experimental measurements of mechanical response on doped HA is based on compression or indentation testing of polycrystalline materials. Such measurements, as well as computational predictions of me,  on single crystalline (doped) HA are scarce. On that premise, the present study aims to build atomistic models of Fe2+-doped HA, a model system, with varying Fe content (10, 20, 30, and 40 mol%) and to explore their uniaxial tensile response by means of molecular dynamics (MD) simulation, together with the calculation of IR spectrum. In the equilibrated unit cell structures, Ca(1) sites were found to be energetically favourable for Fe2+ substitution. The local distribution of Fe2+ ions significantly affect the atomic partial charge distribution and chemical symmetry surrounding the functional groups. These signatures are reflected in the significant decrease in the intensity of IR peaks and are found in the Fe-doped HA, together with peak splitting because of the symmetry change in the crystal structure. Another important objective of this work is to computationally predict the mechanical response of doped HA in their single crystal format. An interesting observation is that the elastic anisotropy of undoped HA was not compromised with Fe-doping. Tensile strength (TS) is systematically reduced in doped HA with Fe+2 dopant content and a decrease in TS with temperature can be attributed to the increased thermal agitation of atoms at elevated temperatures. The physics of the tensile response was rationalized in terms of the strain dependent changes in covalent/ionic framework (Ca-P distance, P-O bond strain, O-P-O angular strain, O-H bond distance). Further, the dynamic changes in covalent bond network were energetically analyzed by calculating the changes in O-H and P-O bond vibrational energy. Summarizing, the current work develops our foundational understanding of the atomistic phenomena involved in the phase stability and tensile response of Fe-doped HA single crystals.

materialscloud

en: Materials Cloud

en: In silico study on probing atomistic insight into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals

hydroxyapatite

display_name: hydroxyapatite

iron-doping

display_name: iron-doping

md-simulation

display_name: md-simulation

mechanical-response

display_name: mechanical-response


en: We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited mobility of n-type single-layer MoS₂. The method combines a density functional theory (DFT) plane-wave supercell approach with a real-space maximally localized Wannier basis. It enables the calculation of electronic structure, phonon displacements with their corresponding frequencies, and real-space electron-phonon coupling elements on the same footing, without the need for density functional perturbation theory (DFPT) or Wannier interpolation. We report a low-field, intrinsic mobility of 274 cm²/Vs at room temperature for MoS₂, and highlight its dependence on carrier density and temperature. In addition, we compare our findings to the latest available modeling data and put them in perspective with the experimentally measured values. Based on these observations, the mobilities presented in this work appear to be compatible with experimental results, when taking into account other scattering sources. Hence, the proposed approach provides a reliable framework for mobility calculations that can be extended towards large-scale device simulations.

en: Electron-phonon calculations using a wannier-based supercell approach: applications to the monolayer MoS₂ mobility

envi

en: Environment

ab-initio

display_name: ab-initio

carrier-transport

display_name: carrier-transport

dft

display_name: dft

electron-mobility

display_name: electron-mobility

electron-phonon-coupling

display_name: electron-phonon-coupling

snsf

display_name: snsf


en: Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics. However, low carrier mobility in 2DM transistors driven by phonon scattering remains a critical challenge. To address this issue, we propose the controlled introduction of localized tensile strain as an effective mean to inhibit electron-phonon scattering in 2DM. Strain is achieved by conformally adhering the 2DM via van-der-Waals forces to a dielectric layer previously nanoengineered with a gray-tone topography. Our results show that monolayer MoS₂ FETs under tensile strain achieve an 8-fold increase in on-state current, reaching mobilities of 185 cm²/Vs at room temperature, in good agreement with theoretical calculations. The present work on nanotopographic grayscale surface engineering and the use of high-quality dielectric materials has the potential to find application in the nanofabrication of photonic and nanoelectronic devices. Here we report the main data and codes needed to reproduce the theoretical findings of this work.

en: Deterministic grayscale nanotopography to engineer mobilities in strained MoS₂ FETs

density-functional-theory

display_name: density-functional-theory

first-principles

display_name: first-principles

transport

display_name: transport


en: Co-based catalysts are promising candidates to replace the Ir/Ru-based oxides for the oxygen evolution reaction (OER) in an acidic environment. However, both the reaction mechanism and the active species in an acidic environment remain unclear. In this study, by combining surface-sensitive soft X-ray adsorption spectroscopy (sXAS) characterization with electrochemical analysis, we unveil the truly active Co species for acidic OER. Surfaces composed of only high-spin CoII are found to be not active due to their unfavorable deprotonation to form CoIII-OH species. In contrast, we show that the presence of low-spin CoIII is essential to promote surface reconstruction and catalysis of OER. The correlation between OER activity and Co oxidation/spin state represents a breakthrough in the structure-activity relationship of Co-based catalysts for acidic OER, which interestingly does not hold in the alkaline and neutral environments. These findings not only help to design efficient acidic OER catalysts, but also deepen the understanding of the reaction mechanism.

en: Unveiling the pH-dependent structure-activity relationship of Co-based catalysts toward oxygen evolution reaction

acidic-oxygen-evolution

display_name: acidic-oxygen-evolution

co-oxidation-state

display_name: co-oxidation-state

cobalt-based-catalyst

display_name: cobalt-based-catalyst

spin-state

display_name: spin-state

structure-activity-relationship

display_name: structure-activity-relationship


en:
We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state and the detailed atomic structure in the hexagonal rare-earth manganites. We find that the magnetic ordering is sensitive to a breathing mode distortion of the Mn and O ions in the ab plane, which is described by the K1 mode of the high-symmetry structure. Our density functional calculations of the magnetic interactions indicate that this mode particularly affects the single-ion anisotropy and the interplanar symmetric exchanges. By extracting the parameters of a magnetic model Hamiltonian from our first-principles results, we develop a phase diagram to describe the magnetic structure as a function of the anisotropy and exchange interactions. This in turn allows us to explain the dependence of the magnetic ground state on the identity of the rare-earth ion and on the K1 mode.
The attached files contain VASP input files and bash scripts for running all the DFT calculations in the manuscript.

en: Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites

dftu

display_name: dftu

erc

display_name: erc

marvel

display_name: marvel


en: The AV₃Sb₅ kagome superconductors series are of intense interest due to their diverse and intricate properties. The breaking of time-reversal symmetry (TRS) in the normal state of these superconductors stands as a significant feature, yet the extent to which this effect can be tuned remains uncertain. Here, we employ a unique low-energy muon spin rotation technique combined with local field numerical analysis to study the TRS breaking response as a function of depth from the surface in single crystals of RbV₃Sb₅ with charge order and Cs(V0.86Ta0.14)₃Sb₅ without charge order. In the bulk (specifically above 30 nm from the sur face) of RbV₃Sb₅, we have detected a notable increase in the internal field width experienced by the muon ensemble. This increase occurs within the charge ordered state. Intriguingly, the muon spin relaxation rate is significantly enhanced near the surface of RbV₃Sb₅ (specifically within a depth range of 30-40 nm from the surface), and this effect commences at temperatures significantly higher than the onset of charge order. Conversely, in Cs(V0.86Ta0.14)₃Sb₅, which lacks charge order, we do not observe a similar enhancement in the internal field width, neither in the bulk nor at the surface. These observations indicate a strong connection between charge order and TRS breaking on one hand, and on the other hand, suggest that TRS breaking can be manipulated to occur prior to long-range charge order. This research offers compelling evidence for depth-dependent magnetism in AV₃Sb₅ superconductors in the presence of charge order. Such findings are likely to illuminate the intricate microscopic mechanisms that underpin the TRS breaking phenomena in these materials.

en: Depth-dependent time reversal symmetry breaking response in the charge-ordered kagome material RbV₃Sb₅

kagome-metal

display_name: kagome-metal

muon-spin-spectroscopy

display_name: muon-spin-spectroscopy


en: Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to different magnetizations, ionic oxidation states, hybridizations, and inter-site magnetic couplings. The vast majority of these states can be fingerprinted through their projection on the atomic orbitals of the magnetic ions. We have devised an approach that provides an effective control over these occupation matrices, allowing us to systematically explore the landscape of the potential energy surface. We showcase the emergence of a complex zoology of self-consistent states; even more so when semi-local density-functional theory is augmented - and typically made more accurate - by Hubbard corrections. Such extensive explorations allow to robustly identify the ground state of magnetic systems, and to assess the accuracy (or not) of current functionals and approximations

en: The energy landscape of magnetic materials

high-throughput

display_name: high-throughput

openmodel

display_name: openmodel


en: In contrast to inorganic quantum wells, hybrid quantum wells (HQWs) based on metal-organic semiconductors are characterized by relatively soft lattices, in which excitonic states can strongly couple to lattice phonons. Therefore, understanding the lattice's impact on exciton dynamics is essential for harnessing the optoelectronic potential of HQWs. Beyond 2D metal halide perovskites, layered metal-organic chalcogenides (MOCs) are an air-stable, underexplored material class hosting room-temperature excitons that could be exploited as photodetectors, light emitting devices, and ultrafast photoswitches. Here, we elucidate the role of phonons in the optical transitions of the prototypical MOC [AgSePh]∞. Impulsive stimulated Raman scattering (ISRS) allows us to detect coherent exciton oscillations driven by Fröhlich interaction with low-energy optical phonons. Steady state absorption and Raman spectroscopies reveal a strong exciton-phonon coupling (Huang-Rhys parameter ~1.7) and its anharmonicity, manifested as non-trivial temperature-dependent Stokes shift. Our ab initio calculations support these observations, hinting at an anharmonic behavior of the low-energy phonons < 200 cm⁻¹. Our results untangle complex exciton-phonon interactions in MOCs, establishing an ideal testbed for room-temperature many-body phenomena.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Anharmonic exciton-phonon coupling in metal-organic chalcogenides hybrid quantum wells

exciton-phonon-coupling

display_name: exciton-phonon-coupling

metal-organic-chalcogenides

display_name: metal-organic-chalcogenides

raman-spectroscopy

display_name: raman-spectroscopy


en: The α/β interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and semicoherent Ti α/β interfaces as a function of temperature and misfit strain via molecular dynamics (MD) simulations, thermodynamic integration and an accurate, DFT-trained Deep Potential. The structure of an equilibrium semicoherent interface consists of an array of steps, an array of misfit dislocations, and coherent terraces. Analysis determines the dislocation and step (disconnection) array structure and habit plane. The MD simulations show the detailed interface morphology dictated by intersecting disconnection arrays. The steps are shown to facilitate α/β interface migration, while the misfit dislocations lead to interface drag; the drag mechanism is different depending on the direction of interface migration. These results are used to predict the nature of α phase nucleation on cooling through the α-β phase transition.

materialscloud

en: Materials Cloud

en: Coherent and semicoherent interfaces in titanium: structure, thermodynamics, migration

free-energy

display_name: free-energy

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

titanium-interfaces

display_name: titanium-interfaces


en: Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase (α-phase) of AgI, to show its effectiveness on the ion-migration mechanism analysis. Time-averaged persistence diagrams of α-AgI, which quantitatively records the shape and size of the ring structures in the given atomic configurations, clearly showed the emergence of the four-membered rings formed by two Ag and two I ions at high temperatures. They were identified as common structures during the Ag ion migration. The averaged potential energy change due to the deformation of four-membered ring agrees well with the activation energy calculated from the conductivity Arrhenius plot. The concerted motion of two Ag ions via the four-membered ring was also successfully extracted from molecular dynamics simulations by our approach, providing the new insight into the specific mechanism of the concerted motion.

en: Topological data analysis of superionic conductor silver iodide

envi

en: Environment

ion-migration

display_name: ion-migration

persistence-diagram

display_name: persistence-diagram


en:
Super-resolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer scale. An interesting feature of this method is the possibility of monitoring microgel response to temperature changes in situ. However, when performing advanced microscopy experiments, interactions between the particle and the environment can be important. Often microgels are deposited on a substrate, since they have to remain still for several minutes during the experiment. In the publication associated with this data, we use direct stochastic optical reconstruction microscopy (dSTORM) and advanced coarse-grained molecular dynamics simulations to investigate how individual microgels anchored on hydrophilic and hydrophobic surfaces undergo their volume phase transition with temperature. We find that, in the presence of a hydrophilic substrate, the structure of the microgel is unperturbed and the resulting density profiles quantitatively agree with simulations performed under bulk conditions. Instead, when a hydrophobic surface is used, the microgel spreads at the interface and an interesting competition between the two hydrophobic strengths, monomer–monomer vs monomer–surface, comes into play at high temperatures.
The data deposited on the Materials Cloud Archive contains the initial microgel configuration in LAMMPS read format, the calculated radii and the density profiles under the different temperatures and surfaces.

en: Probing temperature responsivity of microgels and its interplay with a solid surface by super-resolution microscopy and numerical simulations

cineca-iscra

display_name: cineca-iscra

experimental

display_name: experimental

microgels

display_name: microgels

molecular-dynamics

display_name: molecular-dynamics

volume-phase-transition

display_name: volume-phase-transition


en: Fracture dictates the service limits of metallic structures. Damage tolerance of materials may be characterized by fracture toughness rigorously developed from fracture mechanics, or less rigorous yet more easily obtained impact toughness (or impact energy as a variant). Given the promise of high-entropy alloys (HEAs) in structural and damage-tolerance applications, we compiled a dataset of fracture toughness and impact toughness/energy from the literature till mid-2022. The dataset is subdivided into three categories, i.e., fracture toughness, impact toughness, and impact energy, which contain 148, 14, and 78 distinct data records, respectively. On top of the alloy chemistry and measured fracture quantities, each data record also records the factors influential to fracture. Examples are material processing history, phase structure, grain size, uniaxial tensile properties such as yield strength and elongation, and testing conditions.

en: Dataset for fracture and impact toughness of high-entropy alloys

fracture-toughness

display_name: fracture-toughness

high-entropy-alloys

display_name: high-entropy-alloys

impact-energy

display_name: impact-energy

impact-toughness

display_name: impact-toughness


en:
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the microscopic mechanisms of Li-ion transport in Li₃PS₄ are far to be fully understood, the role of PS₄ dynamics in charge transport still being controversial. We build machine learning potentials targeting state-of-the-art DFT references (PBEsol, r²SCAN, and PBE0) to tackle this problem in all known phases of Li₃PS₄ (α, β and γ), for large system sizes and timescales. We discuss the physical origin of the observed superionic behavior of Li₃PS₄: the activation of PS₄ flipping drives a structural transition to a highly conductive phase, characterized by an increase of Li-site availability and by a drastic reduction in the activation energy of Li-ion diffusion. We also rule out any paddle-wheel effects of PS₄ tetrahedra in the superionic phases–previously claimed to enhance Li-ion diffusion–due to the orders-of-magnitude difference between the rate of PS₄ flips and Li-ion hops at all temperatures below melting.
This archive provides all the relevant data and input files that were used to fit the ML interatomic potentials used in this work, along with the relevant Density-Functional Theory calculations that were used for the training set construction, the validation of the ML models and the calculation of the electronic band structure of the β and γ structure. Furthermore, it provides input files of all the molecular dynamics trajectories needed to investigate Li-ion diffusion properties of Li₃PS₄ and the rotational dynamics of PS₄ tetrahedra. Finally, it provides the raw data to reproduce the figures of the manuscript associated with this archive.

en: Mechanism of charge transport in lithium thiophosphate

electrical-conductivity

display_name: electrical-conductivity

green-kubo-time-correlation-functions

display_name: green-kubo-time-correlation-functions

lithium-ion-diffusion

display_name: lithium-ion-diffusion

lithium-thiophosphate

display_name: lithium-thiophosphate

machine-learning

display_name: machine-learning

marvel

display_name: marvel

phase-transitions

display_name: phase-transitions

post-gga-density-functional-theory

display_name: post-gga-density-functional-theory

snsf-sinergia

display_name: snsf-sinergia


en: Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the origin of magnetism in these materials, particularly in iron rich Fe-Sn binary compounds like Fe₃Sn, holds a significant importance, as they represent potential candidates for permanent magnets with a high Curie temperature and a strong magnetic anisotropy. In the present study, we employ density-functional theory and dynamical mean-field theory to analyze the electronic structure and magnetic properties of Fe₃Sn. Our investigation reveals the presence of several nearly-flat bands and Weyl nodes at low excitation energies. The inclusion of local correlation effects is shown to push these features even closer to the Fermi energy, which may be important for their manipulation via external stimuli. Regarding magnetism, the Hubbard-like interaction leads to an increase of orbital polarization at the expenses of a minor reduction of the spin moment. The magnetic anisotropy energy exhibits a strong dependence on the particular choice of the Coulomb interaction parameters. Additionally, our detailed analysis of the interatomic exchange interactions indicates a significant contribution from the antisymmetric exchange, i.e. the Dzyaloshinskii-Moriya interaction, which showcases the existence of magnetic chirality in the system. Overall, our investigation highlights a strong interplay between the flat bands near the Fermi level, the local Coulomb interaction and the triangular geometry of the lattice, which plays a crucial role in driving the magnetic properties of this material.

en: Exploring strong electronic correlations in the breathing kagome metal Fe₃Sn

dftdmft

display_name: dftdmft

dzyaloshinskii-moriya-interaction-dmi

display_name: dzyaloshinskii-moriya-interaction-dmi

electronic-structure

display_name: electronic-structure

flat-band

display_name: flat-band

kagome-metal

display_name: kagome-metal

magnetism

display_name: magnetism


en: The dataset provides records of tensile properties of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on mechanical properties such as yield strength, ultimate tensile strength, uniform elongation, and total elongation. The dataset was created through an extensive literature review of scientific articles and databases. The search inclusion criteria targeted peer-reviewed studies on tensile testing of sub-sized specimens, providing quantitative data on tensile properties relative to specimen size. The extracted data points from the literature review were organized into a tabular format database containing 1,070 tensile testing records with 54 parameters, including material type and composition, manufacturing information, irradiation conditions, specimen size and dimensions, and tensile properties. Materials science experts conducted systematic checks to validate the collected data, ensuring accuracy in the material type, manufacturing processes and treatment methods, and testing conditions, as well as verifying the chemical composition and other pertinent information. Our team performed statistical analyses to identify and address data outliers, ensuring the reliability of the dataset.

en: Dataset of tensile properties for sub-sized specimens of nuclear structural materials

nuclear-structural-materials

display_name: nuclear-structural-materials

specimen-size-effect

display_name: specimen-size-effect

sub-sized-specimens

display_name: sub-sized-specimens

tensile-properties

display_name: tensile-properties


en:
The adsorption energies of perfluorobutanesulfonic acid, perfluorobutanoic acid, and trifluoroacetic acid on functionalized activated carbon are calculated from first principles. We introduce a novel approach based on a thermochemical cycle and a continuum solvation model to address neutral and charged adsorption complexes and account for concentration, pH, and pore-size effects. The results highlight the benefit of N-based functional groups for enhancing the removal of challenging, short-chain perfluoroalkyl substances from water by activated carbon.

This record includes the output files of Quantum ESPRESSO relaxation calculations of PFAS adsorption on functionalized activated carbon.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Adsorption of Short-Chain Perfluoroalkyl Substances (PFAS) on Functionalized Activated Carbon from First Principles

activated-carbon

display_name: activated-carbon

dft

display_name: dft

pfas

display_name: pfas