Bcc crystal-fluid interfacial free energy in Yukawa systems

V. Heinonen*, A. Mijailović, C. V. Achim, Tapio Ala-Nissilä, R.E. Rozas, J. Horbach, H. Löwen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

20 Citations (Scopus)
255 Downloads (Pure)

Abstract

We determine the orientation-resolved interfacial free energy between a body-centered-cubic (bcc) crystal and the coexisting fluid for a many-particle system interacting via a Yukawa pair potential. For two different screening strengths, we compare results from molecular dynamics computer simulations, density functional theory, and a phase-field-crystal approach. Simulations predict an almost orientationally isotropic interfacial free energy of 0.12kBT/a2 (with kBT denoting the thermal energy and a the mean interparticle spacing), which is independent of the screening strength. This value is in reasonable agreement with our Ramakrishnan-Yussouff density functional calculations, while a high-order fitted phase-field-crystal approach gives about 2-3 times higher interfacial free energies for the Yukawa system. Both field theory approaches also give a considerable anisotropy of the interfacial free energy. Our result implies that, in the Yukawa system, bcc crystal-fluid free energies are a factor of about 3 smaller than face-centered-cubic crystal-fluid free energies.

Original languageEnglish
Article number044705
Pages (from-to)1-8
JournalJournal of Chemical Physics
Volume138
Issue number4
DOIs
Publication statusPublished - 28 Jan 2013
MoE publication typeA1 Journal article-refereed

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