Publication Date

11-2-2018

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

OSTI ID+

1483368

Report Number

IS-J 9775

DOI

10.1063/1.5048781

Journal Title

Journal of Chemical Physics

Volume Number

149

Issue Number

17

First Page

174501

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.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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