VC的力学性能及电子结构的第一原理研究

为了解VC的本征特性，本文采用第一原理计算的方法对VC晶体的力学性能和电子结构进行了研究。本文利用三种特殊应变计算了VC的弹性常数，推导出其力学常量及断裂强度；并根据电荷密度图、能带图和态密度图对VC的基本键合情况进行了研究。本研究表明VC具有高的弹性模量，延展性与TiC类似，刚度及断裂强度也较高；VC中的化学键可以归为共价键为主，兼有金属性、离子性的混合键。

First-Principles Investigation on the Mechanical Property and Electronic Struc-ture of VC

In order to realize the intrinsic characteristics of VC, the mechanical properties and electronic structure of VC crystal have been studied, using first principles calculations method. To calculate the VC mechanical constant and then deduces mechanical properties, the three kinds of special strain are used. And to realize the basic bonding situation of the VC, the charge density, energy band structure, and density of states are investigated. It shows that VC has high elastic modulus, high stiffness and fracture strength, similar ductility to TiC. The bonding of VC can be classified as main with covalent bond, then few metallic bond and ionic bond.