Crystal structures and mechanical properties of osmium diboride at high pressure

Abstract We have investigated the crystal structures and mechanical properties of osmium diboride (OsB2) based on the density functional theory. The structures of OsB2 from 0 to 400 GPa were predicted using the particle swarm optimization algorithm structure prediction technique. The orthorhombic Pm...

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Autores principales:	Yi X. Wang, Ying Y. Liu, Zheng X. Yan, Wei Liu, Gao L. Zhou, Ke Z. Xiong
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0140c86504b940b59687f4e6f85a9758
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spelling	oai:doaj.org-article:0140c86504b940b59687f4e6f85a97582021-12-02T13:19:21ZCrystal structures and mechanical properties of osmium diboride at high pressure10.1038/s41598-021-85334-y2045-2322https://doaj.org/article/0140c86504b940b59687f4e6f85a97582021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85334-yhttps://doaj.org/toc/2045-2322Abstract We have investigated the crystal structures and mechanical properties of osmium diboride (OsB2) based on the density functional theory. The structures of OsB2 from 0 to 400 GPa were predicted using the particle swarm optimization algorithm structure prediction technique. The orthorhombic Pmmn structure of OsB2 (oP6-OsB2) was found to be the most stable phase under zero pressure and it will transfer to the hexagonal P63/mmc structure (hP6-OsB2) around 12.4 GPa. Meanwhile, we have discovered a new stable orthorhombic Immm structure (oI12-OsB2) above 379.6 GPa. After that, a thorough and comprehensive investigation on mechanical properties of different OsB2 phases is performed in this work. Further studies showed that the hardness of oP6-OsB2 and hP6-OsB2 at zero pressure is 15.6 and 20.1 GPa, while that for oI12-OsB2 under 400 GPa is 15.4 GPa, indicating that these three phases should be potentially hard materials rather than superhard materials. Finally, the pressure–temperature phase diagram of OsB2 is constructed for the first time by using the quasi-harmonic approximation method. Our results showed that the transition pressures of oP6-OsB2 → hP6-OsB2 and hP6-OsB2 → oI12-OsB2 all decreases appreciably with the increase of temperature.Yi X. WangYing Y. LiuZheng X. YanWei LiuGao L. ZhouKe Z. XiongNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yi X. Wang Ying Y. Liu Zheng X. Yan Wei Liu Gao L. Zhou Ke Z. Xiong Crystal structures and mechanical properties of osmium diboride at high pressure
description	Abstract We have investigated the crystal structures and mechanical properties of osmium diboride (OsB2) based on the density functional theory. The structures of OsB2 from 0 to 400 GPa were predicted using the particle swarm optimization algorithm structure prediction technique. The orthorhombic Pmmn structure of OsB2 (oP6-OsB2) was found to be the most stable phase under zero pressure and it will transfer to the hexagonal P63/mmc structure (hP6-OsB2) around 12.4 GPa. Meanwhile, we have discovered a new stable orthorhombic Immm structure (oI12-OsB2) above 379.6 GPa. After that, a thorough and comprehensive investigation on mechanical properties of different OsB2 phases is performed in this work. Further studies showed that the hardness of oP6-OsB2 and hP6-OsB2 at zero pressure is 15.6 and 20.1 GPa, while that for oI12-OsB2 under 400 GPa is 15.4 GPa, indicating that these three phases should be potentially hard materials rather than superhard materials. Finally, the pressure–temperature phase diagram of OsB2 is constructed for the first time by using the quasi-harmonic approximation method. Our results showed that the transition pressures of oP6-OsB2 → hP6-OsB2 and hP6-OsB2 → oI12-OsB2 all decreases appreciably with the increase of temperature.
format	article
author	Yi X. Wang Ying Y. Liu Zheng X. Yan Wei Liu Gao L. Zhou Ke Z. Xiong
author_facet	Yi X. Wang Ying Y. Liu Zheng X. Yan Wei Liu Gao L. Zhou Ke Z. Xiong
author_sort	Yi X. Wang
title	Crystal structures and mechanical properties of osmium diboride at high pressure
title_short	Crystal structures and mechanical properties of osmium diboride at high pressure
title_full	Crystal structures and mechanical properties of osmium diboride at high pressure
title_fullStr	Crystal structures and mechanical properties of osmium diboride at high pressure
title_full_unstemmed	Crystal structures and mechanical properties of osmium diboride at high pressure
title_sort	crystal structures and mechanical properties of osmium diboride at high pressure
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0140c86504b940b59687f4e6f85a9758
work_keys_str_mv	AT yixwang crystalstructuresandmechanicalpropertiesofosmiumdiborideathighpressure AT yingyliu crystalstructuresandmechanicalpropertiesofosmiumdiborideathighpressure AT zhengxyan crystalstructuresandmechanicalpropertiesofosmiumdiborideathighpressure AT weiliu crystalstructuresandmechanicalpropertiesofosmiumdiborideathighpressure AT gaolzhou crystalstructuresandmechanicalpropertiesofosmiumdiborideathighpressure AT kezxiong crystalstructuresandmechanicalpropertiesofosmiumdiborideathighpressure
_version_	1718393250608316416

Crystal structures and mechanical properties of osmium diboride at high pressure

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