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arXiv · 1810.11736

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

Yang Sun·Feng Zhang·Huajing Song·Mikhail I. Mendelev·Cai-Zhuang Wang·Kai-Ming Ho
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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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Yang Sun, Feng Zhang, Huajing Song, Mikhail I. Mendelev, Cai-Zhuang Wang, Kai-Ming Ho. 2018-10-28. Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation. https://doi.org/10.1063/1.5048781

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