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タイトル: | Structural properties and phase transitions in a silica clathrate |
著者: | Y. Liang F. O. Ogundare C. R. Miranda J. K. Christie S. Scandolo |
キーワード: | amorphous state densification high-pressure solid-state phase transformations molecular dynamics method silicon compounds |
発行日: | Feb-2011 |
出版者: | American Institute of Physics |
誌名: | JOURNAL OF CHEMICAL PHYSICS |
巻: | 134 |
号: | 7 |
論文番号: | 074506 |
抄録: | Melanophlogite, a low-pressure silica polymorph, has been extensively studied at different temperatures and pressures by molecular dynamics simulations. While the high-temperature form is confirmed as cubic, the low-temperature phase is found to be slightly distorted, in agreement with experiments. With increasing pressure, the crystalline character is gradually lost. At 8 GPa, the radial distribution function is consistent with an amorphous state. Like pristine glass, the topology changes, plastic behavior, and permanent densification appear above ∼12 GPa, triggered by Si coordination number changes. We predict that a partial crystalline and amorphous sample can be obtained by recovering the sample from a pressure of ∼12–16 GPa. |
著作権等: | Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in JOURNAL OF CHEMICAL PHYSICS 134, 074506 (2011) and may be found at http://link.aip.org/link/?jcp/134/074506 |
URI: | http://hdl.handle.net/2433/160659 |
DOI(出版社版): | 10.1063/1.3532543 |
PubMed ID: | 21341858 |
関連リンク: | http://link.aip.org/link/?jcp/134/074506 |
出現コレクション: | 学術雑誌掲載論文等 |
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