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Role of the M point phonons for the dynamical stability of B2 compounds
Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the dynamical stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the Materials Project, and study the dynamical stability of those compo...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9068927/ https://www.ncbi.nlm.nih.gov/pubmed/35508483 http://dx.doi.org/10.1038/s41598-022-10658-2 |
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author | Ono, Shota Kobayashi, Daigo |
author_facet | Ono, Shota Kobayashi, Daigo |
author_sort | Ono, Shota |
collection | PubMed |
description | Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the dynamical stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the Materials Project, and study the dynamical stability of those compounds from first principles. We demonstrate that the dynamical stability of the B2 compounds lies in whether the lowest frequency phonons around the M point in the Brillouin zone are endowed with a positive frequency, except for VRu. We show that the interatomic interactions up to the fourth nearest neighbor atoms are necessary for stabilizing such phonon modes, which should determine the minimum cutoff radius for constructing the interatomic potentials of binary compounds with guaranteed accuracy. |
format | Online Article Text |
id | pubmed-9068927 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-90689272022-05-05 Role of the M point phonons for the dynamical stability of B2 compounds Ono, Shota Kobayashi, Daigo Sci Rep Article Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the dynamical stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the Materials Project, and study the dynamical stability of those compounds from first principles. We demonstrate that the dynamical stability of the B2 compounds lies in whether the lowest frequency phonons around the M point in the Brillouin zone are endowed with a positive frequency, except for VRu. We show that the interatomic interactions up to the fourth nearest neighbor atoms are necessary for stabilizing such phonon modes, which should determine the minimum cutoff radius for constructing the interatomic potentials of binary compounds with guaranteed accuracy. Nature Publishing Group UK 2022-05-04 /pmc/articles/PMC9068927/ /pubmed/35508483 http://dx.doi.org/10.1038/s41598-022-10658-2 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Ono, Shota Kobayashi, Daigo Role of the M point phonons for the dynamical stability of B2 compounds |
title | Role of the M point phonons for the dynamical stability of B2 compounds |
title_full | Role of the M point phonons for the dynamical stability of B2 compounds |
title_fullStr | Role of the M point phonons for the dynamical stability of B2 compounds |
title_full_unstemmed | Role of the M point phonons for the dynamical stability of B2 compounds |
title_short | Role of the M point phonons for the dynamical stability of B2 compounds |
title_sort | role of the m point phonons for the dynamical stability of b2 compounds |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9068927/ https://www.ncbi.nlm.nih.gov/pubmed/35508483 http://dx.doi.org/10.1038/s41598-022-10658-2 |
work_keys_str_mv | AT onoshota roleofthempointphononsforthedynamicalstabilityofb2compounds AT kobayashidaigo roleofthempointphononsforthedynamicalstabilityofb2compounds |