Insight into the mechanical, thermodynamics and superconductor properties of NbRuB via first-principles calculation

被引：34

作者：

Tian, Wenyan ^{[1
]}

Chen, Haichuan ^{[2
]}

机构：

[1] Taiyuan Univ Sci & Technol, Coll Elect & Informat Engn, Taiyuan 030024, Peoples R China

[2] Xihua Univ, Coll Elect Engn & Informat Technol, Chengdu 610039, Peoples R China

来源：

SCIENTIFIC REPORTS | 2016年 / 6卷

基金：

中国国家自然科学基金;

关键词：

HARDNESS; TEMPERATURE; NB;

D O I：

10.1038/srep19055

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Using the first-principles calculations, the electronic structure, chemical bonding, mechanical, thermodynamics and superconductor properties of NbRuB are investigated. The optimized lattice parameters were in good agreement with the experimental data. The analysis of the density of states and chemical bonding implies that the metallic behavior of NbRuB originates from the Ru and Nb, and the bonding behaviors are a mixture of covalent-ionic bonds. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio and hardness of NbRuB were calculated. The results reveal that the NbRuB is ductility and the Vickers hardness is 15.06 GPa. Moreover, the 3D dependences of reciprocals of Young's modulus is also calculated and discussed, showing strong anisotropic character for NbRuB. Finally, the Debye temperature and superconducting transition temperature are obtained.

引用

页数：7

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