Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations

Abstract First principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanica...

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Autores principales:	GuoWei Zhang, Chao Xu, MingJie Wang, Ying Dong, FengEr Sun, XiaoYan Ren, Hong Xu, YuHong Zhao
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6ae79f2c81964c908039b4a3284d1a2b
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spelling	oai:doaj.org-article:6ae79f2c81964c908039b4a3284d1a2b2021-12-02T13:18:01ZPressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations10.1038/s41598-021-85654-z2045-2322https://doaj.org/article/6ae79f2c81964c908039b4a3284d1a2b2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85654-zhttps://doaj.org/toc/2045-2322Abstract First principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanical properties of the Mg–B compounds without pressure are well matched with the obtainable theoretically simulated values and experimental data. The obtained pressure–volume and energy–volume revealed that the three Mg–B compounds were mechanically stable, and the volume variation decreases with an increase in the boron content. The shear and volume deformation resistance indicated that the elastic constant Cij and bulk modulus B increased when the pressure increased up to 40 GPa, and that MgB7 had the strongest capacity to resist shear and volume deformation at zero pressure, which indicated the highest hardness. Meanwhile, MgB4 exhibited a ductility transformation behaviour at 30 GPa, and MgB2 and MgB7 displayed a brittle nature under all the considered pressure conditions. The anisotropy of the three Mg–B compounds under pressure were arranged as follows: MgB4 > MgB2 > MgB7. Moreover, the total density of states varied slightly and decreased with an increase in the pressure. The Debye temperature ΘD of the Mg–B compounds gradually increased with an increase in the pressure and the boron content. The temperature and pressure dependence of the heat capacity and the thermal expansion coefficient α were both obtained on the basis of Debye model under increased pressure from 0 to 40 GPa and increased temperatures. This paper brings a convenient understanding of the magnesium–boron alloys.GuoWei ZhangChao XuMingJie WangYing DongFengEr SunXiaoYan RenHong XuYuHong ZhaoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q GuoWei Zhang Chao Xu MingJie Wang Ying Dong FengEr Sun XiaoYan Ren Hong Xu YuHong Zhao Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations
description	Abstract First principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanical properties of the Mg–B compounds without pressure are well matched with the obtainable theoretically simulated values and experimental data. The obtained pressure–volume and energy–volume revealed that the three Mg–B compounds were mechanically stable, and the volume variation decreases with an increase in the boron content. The shear and volume deformation resistance indicated that the elastic constant Cij and bulk modulus B increased when the pressure increased up to 40 GPa, and that MgB7 had the strongest capacity to resist shear and volume deformation at zero pressure, which indicated the highest hardness. Meanwhile, MgB4 exhibited a ductility transformation behaviour at 30 GPa, and MgB2 and MgB7 displayed a brittle nature under all the considered pressure conditions. The anisotropy of the three Mg–B compounds under pressure were arranged as follows: MgB4 > MgB2 > MgB7. Moreover, the total density of states varied slightly and decreased with an increase in the pressure. The Debye temperature ΘD of the Mg–B compounds gradually increased with an increase in the pressure and the boron content. The temperature and pressure dependence of the heat capacity and the thermal expansion coefficient α were both obtained on the basis of Debye model under increased pressure from 0 to 40 GPa and increased temperatures. This paper brings a convenient understanding of the magnesium–boron alloys.
format	article
author	GuoWei Zhang Chao Xu MingJie Wang Ying Dong FengEr Sun XiaoYan Ren Hong Xu YuHong Zhao
author_facet	GuoWei Zhang Chao Xu MingJie Wang Ying Dong FengEr Sun XiaoYan Ren Hong Xu YuHong Zhao
author_sort	GuoWei Zhang
title	Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations
title_short	Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations
title_full	Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations
title_fullStr	Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations
title_full_unstemmed	Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations
title_sort	pressure effect of the mechanical, electronics and thermodynamic properties of mg–b compounds a first-principles investigations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/6ae79f2c81964c908039b4a3284d1a2b
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Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations

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