Novel High-Pressure Phase of RhB: First-Principles Calculations
Novel High-Pressure Phase of RhB: First-Principles Calculations
复制标题
DOI：
10.1021/jp205076r
复制
发表时间：
2011-09
影响因子：
3.7
通讯作者：
Qianqian Wang;Zhisheng Zhao;Lifang Xu;Li-Min Wang;D. Yu;Yongjun Tian;Julong He
中科院分区：
文献类型：
--
作者：
Qianqian Wang;Zhisheng Zhao;Lifang Xu;Li-Min Wang;D. Yu;Yongjun Tian;Julong He
采用基于第一性原理计算的粒子群优化算法预测了罗丹明B的新高压相态。新相属于正交型Pnma空间群(Feb型)，当压力超过22 Gpa时，由六方的RhB(反NiAs型)转变。计算了高压相的弹性刚度常数和声子色散，证实了高压相在力学和动力学上都是稳定的。进一步的计算预测这种高压相是半金属的，具有良好的延展性(B/G=3.56)和高的维氏硬度(25 Gpa)。
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).