Об улучшении модифицированного Z-метода расчета кривых плавления в молекулярной динамике

Abstract

We investigate the modification [1] of the Z-method [2,3] for melting curve calculations. The modified Z-method combines an ease of implementation of the original one with advantages the coexistence method offers, but needs an improvement. The resulting liquidsolid states it gives are not in hydrostatic equilibrium. To attain to hydrostatic equilibrium, it is necessary to equalize stress components. Then the values of thermodynamic parameters obtained correspond to the equilibrium melting curve.