Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3

被引：0
|
作者：
Pavese, A
Catti, M
Parker, SC
Wall, A
机构：
[1] UNIV MILAN,DIPARTIMENTO CHIM FIS & ELETTROCHIM,I-20133 MILAN,ITALY
[2] UNIV MILAN,DIPARTIMENTO SCI TERRA,SEZ MINERAL,I-20133 MILAN,ITALY
[3] UNIV BATH,SCH CHEM,BATH BA2 7AY,AVON,ENGLAND
来源：
PHYSICS AND CHEMISTRY OF MINERALS | 1996年 / 23卷 / 02期
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D O I：
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中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A computational method, based on the quasiharmonic approximation, has been computer-coded to calculate the temperature dependence of elastic constants and structural features of crystals. The model is applied to calcite, CaCO3; an interatomic potential based on a C-O Morse function and Ca-O and O-O Born-type interactions, including a shell model for O, has been used. Equilibrations in the range 300-800 K reproduce the experimental unit-cell edges and bond lengths within 1%. The simulated thermal expansion coefficients are 22.3 (parallel to c) and 2.6 (perpendicular to c), against 25.5 and -3.7 x 10(-6) K-1 experimental values, respectively. The thermal coefficients of elastic constants tend to be underestimated; for the bulk modulus, -2.3 against -3.7 x 10(-4) K-1 is obtained.
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页码：89 / 93
页数：5
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