Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

doi:10.1088/1674-1056/27/10/107101

Abstract

The first-principles calculations are performed to investigate the structural, mechanical property, hardness, and electronic structure of WCoB with 0, 8.33, 16.67, 25, and 33.33 at.% Mn doping content and W₂CoB₂ with 0, 10, and 20 at.% Mn doping content. The cohesive energy and formation energy indicate that all the structures can retain good structural stability. According to the calculated elastic constants, Mn is responsible for the increase of ductility and Poisson's ratio and the decrease of Young's modulus, shear modulus, and bulk modulus. By using the population analysis and mechanical properties, the hardness is characterized through using the five hardness models and is found to decrease with the Mn doping content increasing. The calculated electronic structure indicates that the formation of a B-Mn covalent bond and a W-Mn metallic bond contribute to the decreasing of the mechanical properties.

Keywords: Mn doping WCoB electronic structure first-principles calculations

Received: 17 April 2018
Revised: 20 July 2018
Accepted manuscript online:

PACS:	71.15.Dx	(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
	78.20.Bh	(Theory, models, and numerical simulation)

Fund:

Project supported by the National Key Research and Development Program, China (Grant No. 2016YFB0700503), the National High Technology Research and Development Program of China (Grant No. 2015AA034201), the Beijing Science and Technology Plan, China (Grant No. D161100002416001), the National Natural Science Foundation of China (Grant No. 51172018), and the Kennametal Inc., China.

Corresponding Authors: Hai-Qing Yin
E-mail: hqyin@ustb.edu.cn

Cite this article:

Tong Zhang(张桐), Hai-Qing Yin(尹海清), Cong Zhang(张聪), Xuan-Hui Qu(曲选辉), Qing-Jun Zheng(郑清军) Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations 2018 Chin. Phys. B 27 107101

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Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

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