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Mechanical properties and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) compounds

Published online by Cambridge University Press:  02 July 2018

Yangzhen Liu ,
Hanguang Fu ,
Wei Li ,
Jiandong Xing ,
Yefei Li  and
Baochao Zheng
Yangzhen Liu
Affiliation:
Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
Hanguang Fu*
Affiliation:
School of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, People’s Republic of China
Wei Li
Affiliation:
Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
Jiandong Xing
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China
Yefei Li
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China
Baochao Zheng
Affiliation:
Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: hgfu@bjut.edu.cn
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Abstract

The phase stability, equilibrium lattice parameters, mechanical properties, and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) were studied using first-principles calculations within density functional theory. These compounds are thermodynamic stability structures, and the M2B0.75C0.25 stability is worse than that of M2B. The equilibrium lattice parameters are consistent with other available experimental and theoretical data. Stress–strain and Voigt–Reuss–Hill approximations were used to estimate the elastic constants (Cij) and moduli (B, G, E), respectively. The bulk modulus and the ductility increased by adding an appropriate amount of C to the M2B. The compound hardness was studied using a theoretical method based on the work of Tian. The chemical bonding of these compounds was estimated using the Mulliken population analysis and density of states, and the results indicate that the bonding behaviors of these compounds are combinations of metallic and covalent bonds.

Keywords

first-principles calculationsphase stabilitymechanical propertieschemical bonding
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 22 , 28 November 2018 , pp. 3665 - 3676
Copyright
Copyright © Materials Research Society 2018 

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