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

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 c...

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Veröffentlicht in:The Journal of chemical physics 2018-11, Vol.149 (17), p.174501-174501
Hauptverfasser: Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, Ho, Kai-Ming
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Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5048781