On the calculation of crystal–melt interface free energy and interface stiffness using Ni as a model system

Abstract

Both interface free energy and interface stiffness are crucial parameters in governing the interface morphologies of crystal–melt coexistence systems from which different methods were reported separately to determine these parameters in turn. However, the correlation among these methods has not been a concern in previous research studies. In this work, we created two Ni models of crystal–melt coexistence systems based on a basic crystal–melt interface kinetic equation. Then, the interface stiffness, interface free energy, and anisotropy parameters were calculated using three methods, which are the capillary fluctuation method, critical nucleus method, and modified critical nucleus method. The results are in good agreement with each other. Meanwhile, the interface free energies calculated in our work agree well with the values from experiments and existing simulations.