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The influence of high pressure on the structural stability, Vickers hardness and mechanical properties of Re and Ru dodecaborides
Author(s) -
Pan Yong,
Jia Yanlin
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26130
Subject(s) - elastic modulus , vickers hardness test , bulk modulus , materials science , thermodynamics , composite material , structural stability , modulus , high pressure , covalent bond , chemistry , physics , structural engineering , organic chemistry , microstructure , engineering
We apply the first‐principles approach to study the structural stability, Vickers hardness, and elastic modulus of ReB 12 and RuB 12 . In particular, we further investigate the influence of high pressure on the structural stability and mechanical properties of ReB 12 and RuB 12 . The calculated results show that ReB 12 and RuB 12 are thermodynamic stability under high pressure. Here, ReB 12 is more thermodynamic stability than that of the RuB 12 . The calculated Vickers hardness of ReB 12 and RuB 12 is 16.25 and 16.55 GPa, respectively. It is found that the calculated elastic constants and elastic modulus of ReB 12 and RuB 12 increase with increasing pressure. In particular, the calculated elastic constants and elastic modulus of ReB 12 are larger than that of the RuB 12 . The calculated electronic structure shows that the high hardness and elastic modulus of ReB 12 and RuB 12 are attributed to the 3D network B‐B covalent bonds.