Z-метод расчета кривых плавления в классической молекулярной динамике

Abstract

The work is devoted to an investigation of recently developed modification [1] of so called Z-method [2,3] for melting curve calculations. In the method microcanonical ensemble calculations are performed for virtual samples in rectangular elongated in one of the directions simulation box. The use of such geometry provides for the ability to obtain steady solid-liquid coexistence state. The melting line parameters (temperatures and pressures) are estimated for the coexistence states.