ELASTIC-CONSTANTS OF MOLECULAR-CRYSTALS IN THE PAIR-POTENTIAL RIGID-MOLECULE APPROXIMATION

被引：6

作者：

PAVLIDES, P ^{[1
]}

PUGH, D ^{[1
]}

ROBERTS, KJ ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

MOLECULAR PHYSICS | 1991年 / 72卷 / 01期

关键词：

D O I：

10.1080/00268979100100071

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 general theory for the calculation of the elastic constants of molecular crystals has been developed within the pair-potential rigid-molecule approximation. Interatomic rather than intermolecular interactions are considered explicitly, thus taking more angular dependence into account. Model calculations for CO2 have been carried out, the results being in good agreement with those obtained using the crystal packing programme PCK83, with the same set of potentials. Both methods yield lower values than the corresponding intermolecular potential calculations for the c11, c12 and c44 tensor components of CO2.

引用

页码：121 / 131

页数：11

共 26 条

[1] THE APPLICATION OF EXTERNAL FORCES TO COMPUTATIONAL MODELS OF CRYSTALS [J].

BUSING, WR ;

MATSUI, M .

ACTA CRYSTALLOGRAPHICA SECTION A, 1984, 40 (SEP) :532-538

[2]

CATLOW CRA, 1982, LECTURE NOTES PHYSIC, V166

[3]

CATLOW CRA, 1976, AERE M2936 HARW REP

[4] CALCULATION OF ELASTIC-CONSTANTS BY THE METHOD OF CRYSTAL STATIC DEFORMATION [J].

CATTI, M .

ACTA CRYSTALLOGRAPHICA SECTION A, 1985, 41 (SEP) :494-500

[5]

DOWS DA, 1975, LATTICE DYNAMICS INT, P115

[6] THE ELASTIC CONSTANTS OF ANISOTROPIC MATERIALS [J].

HEARMON, RFS .

REVIEWS OF MODERN PHYSICS, 1946, 18 (03) :409-440

[7]

Huang K., 1968, DYNAMICAL THEORY CRY

[8]

KITAIGORODSKII AI, 1964, SOV PHYS-CRYSTALLOGR, V9, P137

[9] NON-BONDED INTERACTIONS OF ATOMS IN ORGANIC-CRYSTALS AND MOLECULES [J].

KITAIGORODSKY, AI .

CHEMICAL SOCIETY REVIEWS, 1978, 7 (01) :133-163

[10]

MATSUI M, 1984, AM MINERAL, V69, P1090

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