First-Principles Study of Electronic Structure and Elastic Properties of Si Doping Ti3Al1-xSixC2 Solid Solutions
The electronic structure and elastic properties of Si doping Ti3Al1-xSixC2 (x=0-1) were studied by generalized gradient approximation (GGA) based on density functional theory (DFT) and virtual crystal approximation (VCA).The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data.The density of state (DOS) shows that the DOS at the Fermi level (EF) is located at the bottom of a valley.Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt,Reuss and Hills approximations (VRH).The results show that the bulk modules increase monotonously and the Poisson ratio v as well as BH and BG increase first and then decrease with the increasing of the doping Si.The Passion ratio v and BH/GH indicate that Ti3Al1-xSixC2 (x=0-1) are brittle compounds.Polycrystalline elastic anisotropy coefficients AB and AG were also derived and are very small.
Ti3Al1-xSixC2 first principle virtual crystal approximation electronic structure elastic properties
Zeng Fan-jun Xia Qing-lin
Furong College,Hunan University of Arts and Science,Changde 415000,China School of Physics and Electronics and State Key Laboratory of Powder Metallurgy,Central South Univer
国际会议
桂林
英文
122-126
2012-07-16（万方平台首次上网日期，不代表论文的发表时间）