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 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.5048781 |