THE PRESSURE-INDUCED FERROELASTIC PHASE-TRANSITION OF SIO2 STISHOVITE

被引：0
|
作者：
LEE, XCY
GONZE, X
机构：
[1] CORNELL UNIV, ATOM & SOLID STATE PHYS LAB, ITHACA, NY 14853 USA
[2] UNIV CATHOLIQUE LOUVAIN, UNITE PHYSICOCHIM & PHYS MAT, B-1348 LOUVAIN, BELGIUM
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 1995年 / 7卷 / 19期
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D O I：
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中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Using a newly developed accurate ab initio technique, we study the stability and the lattice dynamics of SiO2 polymorph stishovite as a function of pressure. We observe a ferroelastic phase transition to CaCl2 structure at 64 GPa, driven by a mechanical instability associated with a vanishing shear modulus. Other lattice instabilities due to phonon anomalies are theoretically excluded along with a proposed softening of the B1g phonon mode.
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页码：3693 / 3698
页数：6
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