Molecular Dynamics Simulations of Solidification of Liquid NiAl

By means of the molecular dynamics simulation technique, the rapid solidification processes of NiAl have been studied. The cooling rates of 4×1013, 4×1012and 8×1011K/s are considered. The multi-body potential is used to describe the atomic interaction, the orientation order parameters and pair analysis technique are used to reveal the structural features, and the calculated results indicate that the glass transition temperature(Tg) is about 790 K. The cooling rate has great influence on the process of solidification, atthe cooling rates of 4×1013and 4×1012K/s. The structure of NiAl is amorphous at 300 K, but atthe slower rate of 8×1011K/s, the structure ofNiAl is crystalline. These results indicate the cooling rate is very importantwhen the liquid NiAl solidifies