Local compressibilities in crystals

被引：136

作者：

Pendás, AM ^{[1
]}

Costales, A ^{[1
]}

Blanco, MA ^{[1
]}

Recio, JM ^{[1
]}

Luana, V ^{[1
]}

机构：

[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.62.13970

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An application of the atoms in molecules theory to the partitioning of static thermodynamic properties in condensed systems is presented. Attention is focused on the definition and the behavior of atomic compressibilities. Inverses of bulk moduli are found to be simple weighted averages of atomic compressibilities. Two kinds of systems are investigated as examples: four related oxide spinels and the alkali halide family. Our analyses show that the puzzling constancy of the bulk moduli of these spinels is a consequence of the value of the compressibility of an oxide ion. A functional dependence between ionic bulk moduli and ionic volume is also proposed.

引用

页码：13970 / 13978

页数：9

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