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

中国物理B ›› 2018, Vol. 27 ›› Issue (10): 107101-107101.doi: 10.1088/1674-1056/27/10/107101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

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)

1 Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, China;
2 Beijing Key Laboratory of Materials Genome Initiative, University of Science and Technology Beijing, Beijing 100083, China;
3 Kennametal Inc, 1600 Technology Way, PA 15650, USA

收稿日期:2018-04-17 修回日期:2018-07-20 出版日期:2018-10-05 发布日期:2018-10-05
通讯作者: Hai-Qing Yin E-mail:hqyin@ustb.edu.cn
基金资助:
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.

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

Tong Zhang(张桐)^1,2, Hai-Qing Yin(尹海清)^1,2, Cong Zhang(张聪)¹, Xuan-Hui Qu(曲选辉)^1,2, Qing-Jun Zheng(郑清军)³

1 Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, China;
2 Beijing Key Laboratory of Materials Genome Initiative, University of Science and Technology Beijing, Beijing 100083, China;
3 Kennametal Inc, 1600 Technology Way, PA 15650, USA

Received:2018-04-17 Revised:2018-07-20 Online:2018-10-05 Published:2018-10-05
Contact: Hai-Qing Yin E-mail:hqyin@ustb.edu.cn
Supported by:
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.

摘要/Abstract

摘要：

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.

关键词: Mn doping, WCoB, electronic structure, first-principles calculations

Abstract:

Key words: Mn doping, WCoB, electronic structure, first-principles calculations

中图分类号: (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))

71.15.Dx

78.20.Bh (Theory, models, and numerical simulation)

张桐, 尹海清, 张聪, 曲选辉, 郑清军. Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations[J]. 中国物理B, 2018, 27(10): 107101-107101.

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[J]. Chin. Phys. B, 2018, 27(10): 107101-107101.

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

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

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