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DOI | 10.1073/pnas.1710651114 |
Multiple pathways in pressure-induced phase transition of coesite | |
Liu, Wei1; Wu, Xuebang1; Liang, Yunfeng1,2; Liu, Changsong1; Miranda, Caetano R.3; Scandolo, Sandro4 | |
2017-12-05 | |
发表期刊 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA |
ISSN | 0027-8424 |
出版年 | 2017 |
卷号 | 114期号:49页码:12894-12899 |
文章类型 | Article |
语种 | 英语 |
国家 | Peoples R China; Japan; Brazil; Italy |
英文摘要 | High-pressure single-crystal X-ray diffraction method with precise control of hydrostatic conditions, typically with helium or neon as the pressure-transmitting medium, has significantly changed our view on what happens with low-density silica phases under pressure. Coesite is a prototype material for pressure-induced amorphization. However, it was found to transform into a high-pressure octahedral (HPO) phase, or coesite-II and coesite-III. Given that the pressure is believed to be hydrostatic in two recent experiments, the different transformation pathways are striking. Based on molecular dynamic simulations with an ab initio parameterized potential, we reproduced all of the above experiments in three transformation pathways, including the one leading to an HPO phase. This octahedral phase has an oxygen hcp sublattice featuring 2 x 2 zigzag octahedral edge-sharing chains, however with some broken points (i.e., point defects). It transforms into alpha-PbO2 phase when it is relaxed under further compression. We show that the HPO phase forms through a continuous rearrangement of the oxygen sublattice toward hcp arrangement. The high-pressure amorphous phases can be described by an fcc and hcp sublattice mixture. |
英文关键词 | pressure-induced amorphization high-pressure octahedral phase coesite-II coesite molecular dynamics simulation |
领域 | 地球科学 ; 气候变化 ; 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000417339700027 |
WOS关键词 | MOLECULAR-DYNAMICS METHOD ; INDUCED AMORPHIZATION ; CRYSTALLINE SILICA ; TRANSFORMATION ; QUARTZ ; SIMULATIONS ; STISHOVITE ; CHEMISTRY ; DIAMOND ; RECORD |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/204824 |
专题 | 地球科学 资源环境科学 气候变化 |
作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China; 2.Univ Tokyo, Ctr Engn, Res Artifacts, Chiba 2778568, Japan; 3.Univ Sao Paulo, Inst Fis, CP 66318, BR-05315970 Sao Paulo, SP, Brazil; 4.Abdus Salam Int Ctr Theoret Phys, Condensed Matter & Stat Phys, I-34151 Trieste, Italy |
推荐引用方式 GB/T 7714 | Liu, Wei,Wu, Xuebang,Liang, Yunfeng,et al. Multiple pathways in pressure-induced phase transition of coesite[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2017,114(49):12894-12899. |
APA | Liu, Wei,Wu, Xuebang,Liang, Yunfeng,Liu, Changsong,Miranda, Caetano R.,&Scandolo, Sandro.(2017).Multiple pathways in pressure-induced phase transition of coesite.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,114(49),12894-12899. |
MLA | Liu, Wei,et al."Multiple pathways in pressure-induced phase transition of coesite".PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 114.49(2017):12894-12899. |
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