Many-Body Potentials for Intermetallic TiAl Alloy and ItsPoint Defect Properties

For intermetallic compound TiAl, the interatomic potentials in the Finnis-Sinclair model were constructed by empirically fitting to the properties of L1₀ TiAl tetragonal phase and the pressure-volume relations. In the calculations of point defect properties of TiAl alloy with this potentials, it was shown that the thermal concentration of antisite 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 TiAl alloy.