RIGOROUS BOUNDS FOR THERMODYNAMIC PROPERTIES OF HARMONIC SOLIDS

被引：41

作者：

WHEELER, JC

GORDON, RG

机构：

[1] Department of Chemistry, Harvard University, Cambridge

[2] Department of Chemistry, University of California, San Diego, San Diego, CA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 12期

关键词：

D O I：

10.1063/1.1671984

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：

A procedure for obtaining rigorous bounds to thermal properties of harmonic solids from moments of the frequency distribution is presented, and methods for improving these bounds when low-frequency expansion coefficients for the frequency distribution function are known are described. The technique is demonstrated by application to a face-centered-cubic crystal with nearest-neighbor interactions, and extremely precise bounds for the thermal properties are obtained.

引用

页码：5566 / &

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