Anharmonicity in bcc refractory elements: A detailed <i>ab initio</i> analysis-Reference-Cited by-同舟云学术

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Anharmonicity in bcc refractory elements: A detailed ab initio analysis

Published:2023-01-04 Issue:1 Volume:107 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Srinivasan Prashanth^ORCID,Shapeev Alexander^ORCID,Neugebauer Jörg^ORCID,Körmann Fritz^ORCID,Grabowski Blazej^ORCID

Funder

Alexander von Humboldt-Stiftung

European Research Council

Horizon 2020

Russian Foundation for Basic Research

Deutsche Forschungsgemeinschaft

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.107.014301/fulltext

Reference30 articles.

1. Ab InitioForce Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties

2. First-Principles Determination of the Soft Mode in CubicZrO2

3. Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

4. Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics

5. Improved method of calculatingab initiohigh-temperature thermodynamic properties with application to ZrC

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1. From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation;Computational Materials Science;2024-04

2. Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles;Physical Review B;2024-03-15

3. Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures;Scripta Materialia;2024-03

4. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom;npj Computational Materials;2024-02-21

5. Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model;Physical Review B;2024-02-20

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