Abstract
Molecular dynamics studies of the liquid epitaxial crystallization and melting of a model of sodium have been carried out to determine the (001) velocity vs interface temperature and to investigate the microscopic growth and melting mechanisms. The growth involves the correlated growth of at least seven planes. We discuss two independent ways of determining the velocity of growth and melting from the simulation data. Details of how the interface temperature is determined and the variation of the system energy with time in both crystallization and melting are included. The maximum growth velocity is 150 m/s and occurs at approximately one-half the melting temperature. The system continues to crystallize to the lowest temperature investigated (81 K) and the growth is not diffusion limited. If conventional transition state theory is used to describe the simulation data then there is a slope discontinuity at the melting temperature with the melting velocities being much higher than predicted. The average structure factors of planes buried in the crystal vs temperature show similar discontinuities near the melting point and suggests that the higher melting velocities are associated with anharmonic softening.
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