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

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 Prima 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).

作者: Qianqian Wang Zhisheng Zhao Lifang Xu Li-Min Wang Dongli Yu Yongjun Tian Julong He

作者单位: State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, Hebei Province, China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 717-722

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）