Novel High-Pressure Phase of RhB: First-Principles Calculations

被引：19

作者：

Wang, Qianqian ^{[1
]}

Zhao, Zhisheng ^{[1
]}

Xu, Lifang ^{[1
]}

Wang, Li-Min ^{[1
]}

Yu, Dongli ^{[1
]}

Tian, Yongjun ^{[1
]}

He, Julong ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei Province, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 40期

关键词：

SUPERHARD; PLATINUM; DIAMOND; BORIDES; NIAS; TRANSITIONS; NITRIDES;

D O I：

10.1021/jp205076r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new high-pressure phase of RhB has been predicted using a newly developed particle swarm optimization algorithm based on first-principles calculations. The new phase belongs to the orthorhombic Pnma space group (FeB type); it transforms from hexagonal RhB (anti-NiAs type) when the pressure exceeds 22 GPa. The high-pressure phase is both mechanically and dynamically stable, as verified by the calculations of its elastic stiffness constants and phonon dispersion. Further calculations predicate this high-pressure phase to be semimetallic, with excellent ductility (B/G = 3.56) and high Vickers hardness (25 GPa).

引用

页码：19910 / 19915

页数：6

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