Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2-2005

Journal or Book Title

Journal of Physical Chemistry B

Volume

109

Issue

14

First Page

6500

Last Page

6504

DOI

10.1021/jp046289e

Abstract

We present a reliable method to define the interfacial particles for determining the crystal−melt interface position, which is the key step for the crystal−melt interfacial free energy calculations using capillary wave approach. Using this method, we have calculated the free energies γ of the fcc crystal-melt interfaces for the hard-sphere system as a function of crystal orientations by examining the height fluctuations of the interface using Monte Carlo simulations. We find that the average interfacial free energy γ0 = 0.62 ± 0.02kBT/σ2 and the anisotropy of the interfacial free energies are weak, γ100 = 0.64 ± 0.02, γ110 = 0.62 ± 0.02, γ111 = 0.61 ± 0.02kBT/σ2. The results are in good agreement with previous simulation results based on the calculations of the reversible work required to create the interfaces (Davidchack and Laird, Phys. Rev. Lett. 2000,85, 4571). In addition, our results indicate γ100 > γ110 > γ111 for the hard-sphere system, similar to the results of the Lennard−Jones system.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 109 (2005): 6500, doi:10.1021/jp046289e. Copyright 2005 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS