Ab initio simulations of the surface free energy of TiN(001)-Reference-Cited by-同舟云学术

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Ab initio simulations of the surface free energy of TiN(001)

Published:2021-05-20 Issue:19 Volume:103 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Forslund Axel^ORCID,Zhang Xi^ORCID,Grabowski Blazej,Shapeev Alexander V.,Ruban Andrei V.^ORCID

Funder

Stiftelsen för Strategisk Forskning

European Research Council

Horizon 2020

Deutsche Forschungsgemeinschaft

Russian Foundation for Basic Research

VINNOVA

Kungliga Tekniska Högskolan

Bundesministerium für Digitalisierung und Wirtschaftsstandort

Österreichische Forschungsförderungsgesellschaft

Stuttgart Center for Simulation Science

COMET

Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.103.195428/fulltext

Reference47 articles.

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

2. Calculating free energies of point defects from ab initio

3. Quasiharmonic versus exact surface free energies of Al: A systematic study employing a classical interatomic potential

4. Density functional calculations of surface free energies

5. Temperature-dependent surface relaxations of Ag(111)

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