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

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  1st Qianqian Wang

  23.55 · Carnegie Institution for Science
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  2nd Zhisheng Zhao

  34.7 · Yan Shan University
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  3rd Lifang Xu
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Abstract

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).

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https://www.researchgate.net/publication/231648146_Novel_High-Pressure_Phase_of_RhB_First-Principles_Calculations