Insights of electronic structures, mechanical properties and thermal conductivities of TM5SiB2 (TM=V, Nb, and Ta) MAB phases

被引：21
|
作者：
Li, Bo [1 ]
Duan, Yonghua [1 ]
Shen, Li [1 ]
Peng, Mingjun [1 ]
Qi, Huarong [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China
来源：
PHILOSOPHICAL MAGAZINE | 2022年 / 102卷 / 16期
基金：
中国国家自然科学基金;
关键词：
First-principles calculations; MAB phases; mechanical properties; thermal conductivity; anisotropy; ELASTIC PROPERTIES; METAL NITRIDES; THERMOPHYSICAL PROPERTIES; 1ST-PRINCIPLES; TRANSITION; STABILITY; MO; ANISOTROPIES; DUCTILITY; CR;
D O I：
10.1080/14786435.2022.2059118
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic, elastic, and thermal properties of TM5SiB2 (TM = V, Nb, and Ta) MAB phases are calculated herein using first-principles calculations. The obtained electronic structures show that there are p-d hybridizations between B, Si, and TM atoms, and TM-B and TM-Si bonds are formed by the electrons transfer between TM and B, TM and Si. Elastic Modulus and elastic Anisotropy Index, three-dimensional surface construction, and two-dimensional projection are used to discuss the elastic anisotropy, and the results show that these TM5SiB2 MAB phases are anisotropic in elastic modulus with the order of V5SiB2 > Nb5SiB2 > Ta5SiB2. Besides, the Debye temperature and sound velocity of these TM5SiB2 are also analyzed. The thermal conductivities are obtained, and the thermal conductivity is also anisotropic and in the same order as elastic modulus.
引用
收藏
页码：1628 / 1649
页数：22
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