Temperature Dependence of Solid-Liquid Interfacial Energy for Pure Metals by Metadynamics-Based Simulations

Abstract

Metadynamics-based simulation sheds light on a longstanding issue on the temperature dependence of solid-liquid interfacial energy of metallic materials. The solid-liquid interfacial energy at various temperatures is directly derived from free energy profile of the solid-liquid biphasic system. Negative temperature dependence of solid-liquid interfacial energy is found both for Fe and Ni systems near the melting point. Moreover, the origin of negative temperature dependence is discussed from atomistic viewpoint. The effect of positive excess entropy becomes dominant at high temperature near the melting point due to the severe thermal vibration. This results in the negative temperature dependence of solid-liquid interfacial energy.

Schematic image of estimation of solid-liquid interfacial energy from free energy profile of solid-liquid biphasic system by metadynamics-based simulation.