First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure

Abstract The structural and elastic properties of ZnSe with B3 and B1 phases under different pressure have been investigated by the first principle method based on density functional theory. The obtained structural parameters of ZnSe in both B3 and B1 structures are in good agreement with the availa...

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Autores principales:	Tao Yang, Xuejun Zhu, Junyi Ji, Jun Wang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/eece1b79378e4bfd9788d1b3eb336ffc
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spelling	oai:doaj.org-article:eece1b79378e4bfd9788d1b3eb336ffc2021-12-02T16:23:10ZFirst-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure10.1038/s41598-020-59687-92045-2322https://doaj.org/article/eece1b79378e4bfd9788d1b3eb336ffc2020-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-59687-9https://doaj.org/toc/2045-2322Abstract The structural and elastic properties of ZnSe with B3 and B1 phases under different pressure have been investigated by the first principle method based on density functional theory. The obtained structural parameters of ZnSe in both B3 and B1 structures are in good agreement with the available values. The transition pressure of ZnSe from B3 to B1 was predicted as 14.85 GPa by using the enthalpy–pressure data, which is well in line with experimental result. According to the obtained elastic constants, the elastic properties such as bulk modulus, shear modulus, Young’s modulus, ductile/brittle behavior and elastic anisotropy as a function of pressure for polycrystalline of ZnSe are discussed in details. In the frame work of quasi-harmonic Debye model, the temperature and pressure dependencies of the Debye temperature and heat capacity of ZnSe are obtained and discussed in the wide ranges.Tao YangXuejun ZhuJunyi JiJun WangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-9 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Tao Yang Xuejun Zhu Junyi Ji Jun Wang First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure
description	Abstract The structural and elastic properties of ZnSe with B3 and B1 phases under different pressure have been investigated by the first principle method based on density functional theory. The obtained structural parameters of ZnSe in both B3 and B1 structures are in good agreement with the available values. The transition pressure of ZnSe from B3 to B1 was predicted as 14.85 GPa by using the enthalpy–pressure data, which is well in line with experimental result. According to the obtained elastic constants, the elastic properties such as bulk modulus, shear modulus, Young’s modulus, ductile/brittle behavior and elastic anisotropy as a function of pressure for polycrystalline of ZnSe are discussed in details. In the frame work of quasi-harmonic Debye model, the temperature and pressure dependencies of the Debye temperature and heat capacity of ZnSe are obtained and discussed in the wide ranges.
format	article
author	Tao Yang Xuejun Zhu Junyi Ji Jun Wang
author_facet	Tao Yang Xuejun Zhu Junyi Ji Jun Wang
author_sort	Tao Yang
title	First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure
title_short	First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure
title_full	First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure
title_fullStr	First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure
title_full_unstemmed	First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure
title_sort	first-principles study of phase transition, elastic and thermodynamic properties of znse at high pressure
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/eece1b79378e4bfd9788d1b3eb336ffc
work_keys_str_mv	AT taoyang firstprinciplesstudyofphasetransitionelasticandthermodynamicpropertiesofznseathighpressure AT xuejunzhu firstprinciplesstudyofphasetransitionelasticandthermodynamicpropertiesofznseathighpressure AT junyiji firstprinciplesstudyofphasetransitionelasticandthermodynamicpropertiesofznseathighpressure AT junwang firstprinciplesstudyofphasetransitionelasticandthermodynamicpropertiesofznseathighpressure
_version_	1718384206800748544

First-principles study of phase transition, elastic and thermodynamic properties of ZnSe at high pressure

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