Mechanical properties and chemical bonding of M 2 B and M 2 B 0.75 C 0.25 (M = Fe, Cr, W, Mo, Mn) compounds
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ARTICLE Mechanical properties and chemical bonding of M2B and M2B0.75C0.25 (M = Fe, Cr, W, Mo, Mn) compounds Yangzhen Liu Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
Hanguang Fua) School of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, People’s Republic of China
Wei Li Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China
Jiandong Xing and Yefei Li State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, People’s Republic of China
Baochao Zheng Institute of Advance Wear & Corrosion Resistant and Functional Materials, Jinan University, Guangzhou, Guangdong 510632, People’s Republic of China (Received 8 May 2018; accepted 7 June 2018)
The phase stability, equilibrium lattice parameters, mechanical properties, and chemical bonding of M2B and M2B0.75C0.25 (M 5 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.
I. INTRODUCTION
Wear resistant materials have been extensively used in the industrial field. With rapid developments of society, increasingly wear resistant materials are required. Therefore, the developments of advanced wear resistant materials have continuously progressed. Many studies1–6 have indicated that boron cast iron is the most important wear resistant material, and it has been extensively used in various fields. The mechanical properties of boron cast iron can be significantly improved by incorporating precipitated compounds, such as M2B (M 5 Fe, Cr, W, Mo, Mn).7,8 The properties of the precipitated compounds are very important for wear resistant materials, and several papers thus have been reported on the properties of these compounds either by experimental methods or by theoretical calculations.9–16 Zhou et al.9 have studied the a)
Address all correspondence to this author. e-mail: [email protected] DOI: 10.1557/jmr.2018.207 J. Mater. Res., 2018
structural properties and electronic structure of M2B (M 5 Cr, Mn, Fe, Co, Ni, Mo, and W) compounds and found that these compounds are thermodynamically stable s
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