Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of
Yang Sun1, Feng Zhang1, Huajing Song1
1US Department of Energy, Ames Laboratory, Ames, Iowa 50011, USA.
Abstract:
The temperature dependence of the solid-liquid interfacial free energy, γ, 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 γ shows a linear dependence on the temperature. The values of γ extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Using the temperature dependence of γ, 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.
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