Beijing Univ Aeronaut & Astronaut, Sch Sci, Beijing 100083, Peoples R China
; Chinese Acad Sci, Inst High Energy Phys, Beijing 100039, Peoples R China
; Lanzhou Univ, Dept Mat Sci, Lanzhou 730000, Peoples R China
For the intermetallic compound TiAl, the interatomic potentials in the Finnis-Sinclair model were constructed by empirically fitting to the properties of L1(0) TiAl tetragonal phase and the pressure-volume relations. In the calculations of the point defect properties of the TiAl alloy with this potential, it was shown that the thermal concentration of anti-site defects was higher than that, of other point defects. With similar formation energies, five possible interstitial configurations were stable. This model was consistent with the embedded atom method or embedded defect method and adequate for simulation of defects in the TiAl alloy.