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Abstract：
We apply the first-principles approach to study the structural stability, Vickers hardness, and elastic modulus of ReB12 and RuB12. In particular, we further investigate the influence of high pressure on the structural stability and mechanical properties of ReB12 and RuB12. The calculated results show that ReB12 and RuB12 are thermodynamic stability under high pressure. Here, ReB12 is more thermodynamic stability than that of the RuB12. The calculated Vickers hardness of ReB12 and RuB12 is 16.25 and 16.55 GPa, respectively. It is found that the calculated elastic constants and elastic modulus of ReB12 and RuB12 increase with increasing pressure. In particular, the calculated elastic constants and elastic modulus of ReB12 are larger than that of the RuB12. The calculated electronic structure shows that the high hardness and elastic modulus of ReB12 and RuB12 are attributed to the 3D network B-B covalent bonds.
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN： 0020-7608
Year： 2019
Issue： 6
Volume： 120
2 . 2 0 0
JCR@2022
ESI Discipline： CHEMISTRY;
ESI HC Threshold：166
JCR Journal Grade：2
Cited Count：
WoS CC Cited Count： 11
SCOPUS Cited Count： 12
ESI Highly Cited Papers on the List： 0 Unfold All
WanFang Cited Count：
Chinese Cited Count：
30 Days PV： 8
Affiliated Colleges：
