Calculation of Point Defects in NiAl Alloy

The potential functions of the F-S model for ordered high-temperature intermetallic compound NiAl with a B2 structure are constructed. Using the potential, the point defects properties were studied by molecuIar dynamics method, the results are in good agreement with that by EAM method and the experiment values. Meanwhile, the results clarify the experiments of two recovery stages in quenched NiAl alloy, and indicate that the two stages are corresponding to the recovery of Ni vacancies and of Al vacancies