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).
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机译:使用基于第一原理计算的新开发的粒子群优化算法预测了RHB的新高压阶段。新阶段属于正反球膜Prima空间组(2月);当压力超过22GPa时,它从六角形RHB(抗NIA型)转变。高压相位在机械上和动态稳定,通过通过其弹性刚度常数和声子分散的计算来验证.Further计算谓词这一高 - 压力相对于半机,具有优异的延性(B / G = 3.56)和高维氏硬度(25GPa)。
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