Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium

We report significant differences in high-pressure properties of vanadium at zero temperature and finite temperature when different projector augmented wave (PAW) potentials are used in simulations based on density functional theory. When a PAW potential with only five electrons taken as valence ele...

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Autores principales:	Tingting Zhang, Yuechao Wang, Jiawei Xian, Shuaichuang Wang, Jun Fang, Suqing Duan, Xingyu Gao, Haifeng Song, Haifeng Liu
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Nuclear and particle physics. Atomic energy. Radioactivity QC770-798
Acceso en línea:	https://doaj.org/article/bc830c957d274f7f8ef0aafb7b2857d4
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spelling	oai:doaj.org-article:bc830c957d274f7f8ef0aafb7b2857d42021-12-01T18:51:44ZEffect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium2468-080X10.1063/5.0059360https://doaj.org/article/bc830c957d274f7f8ef0aafb7b2857d42021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0059360https://doaj.org/toc/2468-080XWe report significant differences in high-pressure properties of vanadium at zero temperature and finite temperature when different projector augmented wave (PAW) potentials are used in simulations based on density functional theory. When a PAW potential with only five electrons taken as valence electrons is used, the cold pressures in the high-pressure region are seriously underestimated, and an abnormality occurs in the melting curve of vanadium at about 400 GPa. We show that the reason for these discrepancies lies in the differences in the descriptions of the interatomic force, electron dispersion, and anisotropy of electron bonding obtained from different PAW potentials at high pressure, which lead to striking differences in the mechanical stability of the system. We propose a procedure for selecting PAW potentials suitable for simulations at high temperature and high pressure. Our results provide valuable guidance for future simulations of thermodynamic properties under extreme conditions.Tingting ZhangYuechao WangJiawei XianShuaichuang WangJun FangSuqing DuanXingyu GaoHaifeng SongHaifeng LiuAIP Publishing LLCarticleNuclear and particle physics. Atomic energy. RadioactivityQC770-798ENMatter and Radiation at Extremes, Vol 6, Iss 6, Pp 068401-068401-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Nuclear and particle physics. Atomic energy. Radioactivity QC770-798
spellingShingle	Nuclear and particle physics. Atomic energy. Radioactivity QC770-798 Tingting Zhang Yuechao Wang Jiawei Xian Shuaichuang Wang Jun Fang Suqing Duan Xingyu Gao Haifeng Song Haifeng Liu Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
description	We report significant differences in high-pressure properties of vanadium at zero temperature and finite temperature when different projector augmented wave (PAW) potentials are used in simulations based on density functional theory. When a PAW potential with only five electrons taken as valence electrons is used, the cold pressures in the high-pressure region are seriously underestimated, and an abnormality occurs in the melting curve of vanadium at about 400 GPa. We show that the reason for these discrepancies lies in the differences in the descriptions of the interatomic force, electron dispersion, and anisotropy of electron bonding obtained from different PAW potentials at high pressure, which lead to striking differences in the mechanical stability of the system. We propose a procedure for selecting PAW potentials suitable for simulations at high temperature and high pressure. Our results provide valuable guidance for future simulations of thermodynamic properties under extreme conditions.
format	article
author	Tingting Zhang Yuechao Wang Jiawei Xian Shuaichuang Wang Jun Fang Suqing Duan Xingyu Gao Haifeng Song Haifeng Liu
author_facet	Tingting Zhang Yuechao Wang Jiawei Xian Shuaichuang Wang Jun Fang Suqing Duan Xingyu Gao Haifeng Song Haifeng Liu
author_sort	Tingting Zhang
title	Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
title_short	Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
title_full	Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
title_fullStr	Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
title_full_unstemmed	Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
title_sort	effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/bc830c957d274f7f8ef0aafb7b2857d4
work_keys_str_mv	AT tingtingzhang effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT yuechaowang effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT jiaweixian effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT shuaichuangwang effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT junfang effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT suqingduan effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT xingyugao effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT haifengsong effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium AT haifengliu effectoftheprojectoraugmentedwavepotentialsonthesimulationofthermodynamicpropertiesofvanadium
_version_	1718404717111934976

Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium

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