Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

Abstract

The temperature dependence of the solid-liquid interfacial free energy, <i>γ</i>, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed <i>γ</i> shows a linear dependence on the temperature. The values of <i>γ</i> extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Using the temperature dependence of <i>γ</i>, we estimate the nucleation free energy barrier in a wide temperature range from the classical nucleation theory. The obtained data agree very well with the results from the brute-force molecular dynamics simulations.