MONTE-CARLO STUDY OF THE SHEAR MODULUS AT THE SURFACE OF A LENNARD-JONES CRYSTAL

被引：16
|
作者：
VANDEREERDEN, JP
KNOPS, HJF
ROOS, A
机构：
[1] RIM Laboratory of Solid State Chemistry, University of Nijmegen, 6525 ED Nijmegen, Toernooiveld
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 01期
关键词：
D O I：
10.1063/1.462456
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：
In this paper, we give a microscopic definition of local elastic constants. We apply this to the numerical evaluation of the shear modulus of an interface which is sharp as compared with the interaction range. The algorithm is applied to a study of the (001) face of a face-centered-cubic (fcc) Lennard-Jones crystal. The vanishing of the shear modulus gives an estimate of the melting temperature of the first layer which is well below the bulk triple point. Some theoretical aspects of surface melting are briefly discussed.
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页码：714 / 720
页数：7
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