Atomistic potentials for MgSiO3 with the orthorhombic perovskite structure

被引：0
|
作者：
Stuart, JA
Price, GD
机构：
[1] UNIV LONDON, BIRKBECK COLL, RES SCH GEOL & GEOPHYS SCI, LONDON WC1E 6BT, ENGLAND
[2] UCL, LONDON WC1E 6BT, ENGLAND
来源：
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1996年 / 73卷 / 01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 set of Buckingham-type potentials has been prepared specifically for the description of the compressive behaviour of the orthorhombic perovskite-structured MgSiO3 phase (space group, Pbnm). The refinement made use of structural data from high-pressure experiments, elasticity measurements, and charge distributions derived from periodic Hartree-Fock calculations. The resulting potentials account for the observed geometry up to a pressure of 10.6 GPa, and the compressibility is in good agreement with plane-wave studies up to a pressure of 150 GPa.
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页码：41 / 48
页数：8
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