Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification

Molecular dynamics simulation is carried out to investigate the effects of cooling rate on the final configurations of silver after rapid solidification. The cooling rate for the formation of a silver amorphous phase is determined by analyzing its pair distribution function, H-A bond index, and the largest crystal cluster. Further, the equilibrium structures of the subcritical nuclei and crystal clusters are studied. The results show that the solidified microstructure is composed of a mixture of crystal clusters and amorphous phases at a certain cooling rate range. The size of the largest crystal cluster decreases with the increasing cooling rate, and it completely disappears when the cooling rate exceeds a critical value. The structures of the subcritical nuclei and the largest crystal cluster are composed of lamellar structures of fcc and hcp atoms, indicating that the lamellar structure of fcc and hcp atoms in the silver crystal originates from nucleation, and not from the growth of crystals.