Molecular dynamics for cooling rate dependence of solidification of aluminum nitride

Abstract The solidification process of aluminum nitride was investigated by molecular dynamics simulation. It was observed that crystals started to form when the temperature was cooled down to 1650 K at the cooling rates of 0.5 K/ps, 1 K/ps and 3 K/ps and amorphous structure was formed at the cooling rates of 4 K/ps, 5 K/ps and 10 K/ps. The Voronoi polyhedron of and reached their maxima at the cooling rate of 1 K/ps and 5 K/ps respectively. A relative lower cooling rate facilitated the formation of crystal and when the cooling rate was as low as 0.5 K/ps, the cubic diamond structure was inhibited. The hexagonal diamond and cubic diamond structure content achieved the maxima at the cooling rates of 0.5 K/ps and 1 K/ps respectively.