Simulation of Ideal Crystal Superheating and Decay

Abstract

Molecular dynamics (MD) method is used to investigate time features of the transition of a superheated ideal crystal into liquid. Different levels of statistical description of the process are used. An approach to the calculation of the lifetime of a metastable crystal is developed. The homogeneous nucleation rate dependence on temperature is calculated. The decay under conditions of the constant rate heating is simulated as well. The limits of predictability of the MD method arising from chaotic properties of many-particle systems are shown for the problem concerned.