【摘 要】
：
The first-principles calculations are performed to investigate the structural, mechanical property, hardness, and elec-tronic structure of WCoB with 0, 8.33, 16
【机 构】
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Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, B
论文部分内容阅读
The first-principles calculations are performed to investigate the structural, mechanical property, hardness, and elec-tronic 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 mechani-cal 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.
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