Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

9-2012

Journal or Book Title

Physical Review E

Volume

86

Issue

3

First Page

1

Last Page

5

DOI

10.1103/PhysRevE.86.031602

Abstract

A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc solid-liquid interfacial free energies may have broader applications for other crystal lattices.

Comments

This article is from P{hysical Review E 86 (2012): 031602, doi:10.1103/PhysRevE.86.031602. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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