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The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations.

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journal contribution
posted on 26.06.2013, 14:36 by Ruslan L. Davidchack, James R. Morris, Brian B. Laird
We have calculated the interfacial free energy for the hard-sphere system, as a function of crystal interface orientation, using a method that examines the fluctuations in the height of the interface during molecular dynamics simulations. The approach is particularly sensitive for the anisotropy of the interfacial free energy. We find an average interfacial free energy of gamma=0.56+/-0.02k(B)Tsigma(-2). This value is lower than earlier results based upon direct calculations of the free energy [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 85, 4751 (2000)]. However, both the average value and the anisotropy agree with the recent values obtained by extrapolation from direct calculations for a series of the inverse-power potentials [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 94, 086102 (2005)].

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Citation

Journal of Chemical Physics, 2006, 125 (9), 4710.

Author affiliation

/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Mathematics

Version

VoR (Version of Record)

Published in

Journal of Chemical Physics

Publisher

American Institute of Physics (AIP)

issn

0021-9606

eissn

1089-7690

Copyright date

2006

Available date

26/06/2013

Publisher version

http://jcp.aip.org/resource/1/jcpsa6/v125/i9/p094710_s1

Language

en

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