Compare Study of Electronic Structure,Chemical Bonding and Elastic Properties of Ti3AC2 (A=Al,Si,Sn) by First-Principles
The electronic structure,chemical bonding and elastic properties ofTi3AC2 (A=Al,Si,Sn) were investigated by generalized gradient approximation (GGA) based on density functional theory (DFT).The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data.The density of state (DOS) and partial density of states (PDOS) show that the DOS at the Fermi level (EF) is located at the bottom of a valley and originate mainly from the Ti-3d electrons.Population analyses suggest that there are strong covalent bonding in Til-C and Ti2-C atoms in Ti3AC2 (A=Al,Si,Sn).Single-crystal elasticity constants were calculated and the polycrystalline elastic modules were estimated according to Voigt,Reuss and Hills approximations (VRH).The Youngs modulus Y,Poissons ratio v and BH/GH were predicted.Results conclude that the hexagonal phase Ti3AC2 (A=Al,Si,Sn) are mechanical stable and behaves in a brittle manner.Polycrystalline elastic anisotropy coefficients AB and AG were also derived from polycrystalline bulk modulus B and shear modulus G.
Ti3AC2 (A=Al,Si,Sn) first principle 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
117-121
2012-07-16（万方平台首次上网日期，不代表论文的发表时间）