You are here

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

TitleTemperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation
Publication TypeJournal Article
Year of Publication2018
AuthorsSun, Y, Zhang, F, Song, HJ, Mendelev, MI, Wang, CZ, Ho, KM
JournalJournal of Chemical Physics
Volume149
Pagination6
Date Published11
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000449558000035
Keywordsanisotropy, chemistry, crystal nucleation, metals, model, physics, potentials
Abstract

The temperature dependence of the solid-liquid interfacial free energy, gamma, 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 gamma shows a linear dependence on the temperature. The values of gamma extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Using the temperature dependence of gamma, 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. Published by AIP Publishing.

DOI10.1063/1.5048781
Custom 1

Exploratory Theory

Custom 2

Structures and Dynamics

Alternate JournalJ. Chem. Phys.