ELASTIC TENSOR ATOM ATOM POTENTIAL CALCULATIONS FOR MOLECULAR-CRYSTALS - CARBON-DIOXIDE (CO2)

被引：3

作者：

PAVLIDES, P ^{[1
]}

PUGH, D ^{[1
]}

ROBERTS, KJ ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 1991年 / 24卷 / 02期

关键词：

D O I：

10.1088/0022-3727/24/2/002

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Elastic constants for the study case of CO2 have been obtained in the pair-potential rigid molecule approximation, using the crystal packing programme PCK83. The non-bonded interatomic interactions are described by (exp-6-1) potential energy functions. Strain energy curves and surfaces are fitted with polynomial expressions by a least squares technique. An analysis of the results is presented, yielding values for the constants c-11, c-12 and c44 that compare well with existing data.

引用

页码：100 / 104

页数：5

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