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

被引：116

作者：

Davidchack, Ruslan L. ^{[1
]}

Morris, James R.

Laird, Brian B.

机构：

[1] Univ Leicester, Dept Math, Leicester LE1 7RH, Leics, England

[2] Oak Ridge Natl Lab, Div Met & Ceram, Oak Ridge, TN 37831 USA

[3] Univ Tennessee, Knoxville, TN 37996 USA

[4] Univ Kansas, Dept Chem, Lawrence, KS 66045 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 09期

基金：

美国国家科学基金会; 英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.2338303

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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)T sigma(-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)]. (c) 2006 American Institute of Physics.

引用

页数：7

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