Transformation Pathways of Silica under High Pressure
材料科学
2015-06-25 v1
摘要
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion between them. Next, cations redistribute onto the interstices. In cristobalite silica, the first stage is manifest by the formation of a metastable phase, which was observed experimentally a decade ago, but never indexed due to ambiguous diffraction patterns. Our simulations conclusively reveal its structure and its role in the densification of silica.
引用
@article{arxiv.cond-mat/0602285,
title = {Transformation Pathways of Silica under High Pressure},
author = {Liping Huang and Murat Durandurdu and John Kieffer},
journal= {arXiv preprint arXiv:cond-mat/0602285},
year = {2015}
}
备注
14 pages, 4 figures