First-principles study on the mechanical properties of vanadium carbides VC and V4C3
The structure, elastic properties and electronic structure of VC and V4C3 have been studied by the first-principles pseudopotential plane-wave method based on density functional theory. Compared with VC, V4C3 has lower values of 13.3%, 19.2% and 17.7% in bulk modulus, shear modulus and Young modulus, respectively. The total density of states (DOS) of VC and V4C3 were calculated. The higher shear modulus of VC is due to the differences of DOS for VC and V4C3. The overlap populations of the V-C bonds in VC and V4C3 were analyzed and the hardnesses of VC and V4C3 were calculated. The calculated hardness of V4C3 is 15.8 GPa, which is lower than that of VC. The calculated hardness of VC is 28.5 GPa, which matches fairly the experimental one.
First-principles Vanadium carbides Elastic properties Density of states Hardness
Hailiang Liu Jingchuan Zhu Yong Liu Zhonghong Lai
School of Materials Science and Engineering.Harbin Institute of Technology, Harbin 150001.Heilongjiang, China
国际会议
广州
英文
585-587
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）