High-pressure monoclinic phase of MoAlB

The pressure-induced phase transitions of MoAlB have been fully studied to provide insights into the typical MAB phases under high pressure. A novel high-pressure monoclinic structure (C2/m, Z = 4) was firstly identified for the MoAlB above 234 GPa, using the first principles crystal structure predi...

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Autores principales:	Haiyan Yan, Lei Chen, Jiahui Peng, Xin Chang, Peifang Li, Meiguang Zhang, Qun Wei
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	MoAlB First-principles calculations Pressure-induced phase transition Electronic structure Elastic anisotropy Physics QC1-999
Acceso en línea:	https://doaj.org/article/2ad3d0c0ea844dc3ac4c8a77e14c9fd2
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id	oai:doaj.org-article:2ad3d0c0ea844dc3ac4c8a77e14c9fd2
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spelling	oai:doaj.org-article:2ad3d0c0ea844dc3ac4c8a77e14c9fd22021-11-10T04:25:09ZHigh-pressure monoclinic phase of MoAlB2211-379710.1016/j.rinp.2021.104980https://doaj.org/article/2ad3d0c0ea844dc3ac4c8a77e14c9fd22021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S221137972100989Xhttps://doaj.org/toc/2211-3797The pressure-induced phase transitions of MoAlB have been fully studied to provide insights into the typical MAB phases under high pressure. A novel high-pressure monoclinic structure (C2/m, Z = 4) was firstly identified for the MoAlB above 234 GPa, using the first principles crystal structure prediction approach. First-order structure transition character of MoAlB from the ambient-pressure orthorhombic Cmcm phase to this high-pressure monoclinic C2/m phase was demonstrated by a volume drop of 1.28%. Inspections of crystal structures showed that the occurrence of C2/m phase follows the slip in the metallic Al-Al layers and the fracture of linear zigzag B-B chains in the Cmcm phase under compression, confirming the earlier reports. Our argument has been also supported by the softening of elastic constant under high pressure. Phonon curves calculations suggest the high-pressure C2/m phase can be quenchable to ambient pressure. The electronic and mechanical properties of this novel C2/m phase have thus been systematically investigated.Haiyan YanLei ChenJiahui PengXin ChangPeifang LiMeiguang ZhangQun WeiElsevierarticleMoAlBFirst-principles calculationsPressure-induced phase transitionElectronic structureElastic anisotropyPhysicsQC1-999ENResults in Physics, Vol 31, Iss , Pp 104980- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	MoAlB First-principles calculations Pressure-induced phase transition Electronic structure Elastic anisotropy Physics QC1-999
spellingShingle	MoAlB First-principles calculations Pressure-induced phase transition Electronic structure Elastic anisotropy Physics QC1-999 Haiyan Yan Lei Chen Jiahui Peng Xin Chang Peifang Li Meiguang Zhang Qun Wei High-pressure monoclinic phase of MoAlB
description	The pressure-induced phase transitions of MoAlB have been fully studied to provide insights into the typical MAB phases under high pressure. A novel high-pressure monoclinic structure (C2/m, Z = 4) was firstly identified for the MoAlB above 234 GPa, using the first principles crystal structure prediction approach. First-order structure transition character of MoAlB from the ambient-pressure orthorhombic Cmcm phase to this high-pressure monoclinic C2/m phase was demonstrated by a volume drop of 1.28%. Inspections of crystal structures showed that the occurrence of C2/m phase follows the slip in the metallic Al-Al layers and the fracture of linear zigzag B-B chains in the Cmcm phase under compression, confirming the earlier reports. Our argument has been also supported by the softening of elastic constant under high pressure. Phonon curves calculations suggest the high-pressure C2/m phase can be quenchable to ambient pressure. The electronic and mechanical properties of this novel C2/m phase have thus been systematically investigated.
format	article
author	Haiyan Yan Lei Chen Jiahui Peng Xin Chang Peifang Li Meiguang Zhang Qun Wei
author_facet	Haiyan Yan Lei Chen Jiahui Peng Xin Chang Peifang Li Meiguang Zhang Qun Wei
author_sort	Haiyan Yan
title	High-pressure monoclinic phase of MoAlB
title_short	High-pressure monoclinic phase of MoAlB
title_full	High-pressure monoclinic phase of MoAlB
title_fullStr	High-pressure monoclinic phase of MoAlB
title_full_unstemmed	High-pressure monoclinic phase of MoAlB
title_sort	high-pressure monoclinic phase of moalb
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/2ad3d0c0ea844dc3ac4c8a77e14c9fd2
work_keys_str_mv	AT haiyanyan highpressuremonoclinicphaseofmoalb AT leichen highpressuremonoclinicphaseofmoalb AT jiahuipeng highpressuremonoclinicphaseofmoalb AT xinchang highpressuremonoclinicphaseofmoalb AT peifangli highpressuremonoclinicphaseofmoalb AT meiguangzhang highpressuremonoclinicphaseofmoalb AT qunwei highpressuremonoclinicphaseofmoalb
_version_	1718440634501562368

High-pressure monoclinic phase of MoAlB

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