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：基于第一性原理计算，使用新开发的粒子群优化算法预测了RhB的新高压相。当压力超过22 GPa时，它会从六角形RhB（抗NiAs型）转变。高压相具有机械和动态稳定性，这通过其弹性刚度常数和声子色散的计算得到验证。压力相为半金属，具有出色的延展性（B / G = 3.56）和高维氏硬度（25 GPa）。
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