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

详细信息    查看全文

• 作者：Qianqian Wang ; Zhisheng Zhao ; Lifang Xu ; Li-Min Wang ; Dongli Yu ; Yongjun Tian ; Julong He
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：October 13, 2011
• 年：2011
• 卷：115
• 期：40
• 页码：19910-19915
• 全文大小：968K
• 年卷期：v.115,no.40(October 13, 2011)
• ISSN：1932-7455

文摘

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).