MECHANICAL INSTABILITY OF ALPHA-QUARTZ - A MOLECULAR-DYNAMICS STUDY

被引:206
作者
TSE, JS
KLUG, DD
机构
[1] Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa
关键词
D O I
10.1103/PhysRevLett.67.3559
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Pressure-induced amorphization in a-quartz has been investigated using constant-pressure molecular-dynamics calculations with the two-body potential of van Beest, Kramer, and van Santen. Both the static properties and the crystalline-to-amorphous phase transition were very well reproduced. Through an analysis of the elastic moduli, the mechanism for the transformation is shown to be a mechanical instability driven mainly by a cooperative twisting and compression of the helical tetrahedal silicate units with an abrupt decrease in the C-12, C23, C-13, C-14, and C33 elastic moduli.
引用
收藏
页码:3559 / 3562
页数:4
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