Fluctuations and thermodynamics properties of the constant shear strain ensemble

被引：12
|
作者：
Zhou, Z [1 ]
机构：
[1] Tamkang Univ, Dept Phys, Tamsui 25137, Taipei Hsien, Taiwan
来源：
JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 20期
关键词：
D O I：
10.1063/1.1367016
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 develop the statistical mechanics of a pair of new ensembles called the constant shear strain ensembles that include the uniform dilation ensemble used frequently in computer simulations. We present a direct calculation of fluctuation formulas for the elastic constants, the specific heat, and the thermal expansion tensor in these new ensembles. (C) 2001 American Institute of Physics.
引用
收藏
页码：8769 / 8774
页数：6
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