Structure and properties of aluminosilicate garnets and katoite: an ab initio study

被引：36
|
作者：
Nobes, RH
Akhmatskaya, EV
Milman, V
Winkler, B
Pickard, CJ
机构：
[1] MSI, Cambridge CB5 8RE, England
[2] FECIT, Uxbridge UB11 1AB, Middx, England
[3] Kristallog Inst Geowissensch, D-24098 Kiel, Germany
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2000年 / 17卷 / 2-4期
关键词：
garnet; hydrogarnet; pseudopotential; compressibility; phonons; CASTEP;
D O I：
10.1016/S0927-0256(00)00011-2
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural properties of end-members of the aluminosilicate garnet family (pyrope, grossular, spessartine and almandine) and of one hydrogarnet (katoite) have been investigated as a function of applied pressure. The calculated static geometry, bulk modulus and its pressure derivative are in good agreement with available experimental data. The results of a systematic study of the effect of the size of the divalent cation on compressibility are presented. The bonding and dynamics of Mg in pyrope are investigated by using frozen phonon calculations. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：141 / 145
页数：5
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