材料期刊网

By mean of the constant-temperature, constant-pressure molecular dynamics simulation technique, a series of simulations of the glass transition and crystallization processes of Ni3Al have been performed. The atoms interact via semiempirical tight-binding many-body potentials based on the second-moment approximation to the electronic density of states. The pair correlation function, pair analysis technique and chemical short-range order parameters are used to reveal the structural features of liquid, supercooled liquid and glass state of Ni3Al, and structural evolution during rapid solidification. The glass transition temperature and the critical cooling rate are determined.