Solid-liquid Interfacial Energy for Fe–Cr Alloy under Temperature Gradient from Molecular Dynamics Simulation

Abstract

The solid-liquid interfacial energy of Fe–Cr alloy under temperature gradient is investigated by molecular dynamics (MD) simulations in conjunction with a capillary fluctuation method including the effect of temperature gradient. It is revealed from the MD simulation that fluctuation of the solid-liquid interface decreases with increasing temperature gradient. This results in a large value of the solid-liquid interfacial energy under large temperature gradient. On the other hand, there is a competing effect reducing the solid-liquid interfacial energy with increasing temperature gradient in the formulation of the capillary fluctuation method including the effect of temperature gradient. As a result, the solid-liquid interfacial energy doesn’t change significantly at small temperature gradient. Moreover, it is confirmed that the solid-liquid interfacial energy of Fe–Cr alloy decreases with increasing Cr composition at Fe-rich composition regardless of the temperature gradient.