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 of Ti3AC2 (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 Ti1-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 Hill’s approximations (VRH). The Young’s modulus Y, Poisson’s ratio ν and BH/GH are also 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 are also derived from polycrystalline bulk modulus B and shear modulus G.
Jin Hu, Nanchun Chen and Cheng Zhang
F. J. Zeng and Q. L. Xia, "Compare Study of Electronic Structure, Chemical Bonding and Elastic Properties of Ti3AC2 (A=Al, Si, Sn) by First-Principles", Advanced Materials Research, Vol. 624, pp. 117-121, 2013