Influence of transition metal on the mechanical and electronic properties of RuB2 from first-principles calculations

被引：17
作者：
Pan, Yong [1 ,2 ]
机构：
[1] Southwest Petr Univ, Sch New Energy, Chengdu 610500, Peoples R China
[2] Southwest Petr Univ, Sch Mat, Chengdu 610500, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2021年 / 783卷
关键词：
Transition metals borides; Alloying; Mechanical properties; Electronic properties; First-principles calculations; THERMODYNAMIC PROPERTIES; STRUCTURAL STABILITY; ALLOYING ELEMENTS; PHASE-STABILITY; HIGH-PRESSURE; HARDNESS; HYDROGEN; INSIGHT; CERAMICS; BEHAVIOR;
D O I：
10.1016/j.cplett.2021.139043
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The influence of transition metals on the mechanical and electronic properties of RuB2 is studied by the firstprinciples approach. The results show that the TM-doped RuB2 is a thermodynamic stability. Naturally, the stability of TM-doped RuB2 is related to the hybridization between atoms. The transition metals enhance the electronic properties of RuB2. We find that these transition metals enhance the hardness, shear deformation resistance and elastic stiffness of RuB2. The hardness of Cr-doped RuB2 is 26.8GPa, which is larger than the RuB2. The improvement of hardness derives from the hybridization between B atoms under the role of metals.
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页数：7
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