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Computational searches for crystal structures of dioxides of group 14 elements (CO2, SiO2, GeO2) under ultrahigh pressure

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Title: Computational searches for crystal structures of dioxides of group 14 elements (CO2, SiO2, GeO2) under ultrahigh pressure
Authors: Nabata, Hitoshi Browse this author
Takagi, Makito Browse this author
Saita, Kenichiro Browse this author
Maeda, Satoshi Browse this author →KAKEN DB
Issue Date: 9-Jun-2020
Publisher: Royal Society of Chemistry
Journal Title: RSC advances
Volume: 10
Issue: 37
Start Page: 22156
End Page: 22163
Publisher DOI: 10.1039/d0ra03359f
Abstract: In this study, we focused on the effect of pressure on the crystal structures of dioxides of group 14 elements,i.e.SiO2, GeO2, and CO2. Systematic searches for their crystal structures using the artificial force induced reaction method generated 219 and 147, 102 and 63, and 148 and 76 structures for SiO2, GeO2, and CO2, respectively, at 1 and 10(6)atm. At 1 atm, cristobalite-like, quartz, anatase-like, and stishovite were stable structures for SiO(2)and GeO2. At 10(6)atm, structures of stishovite and CaCl(2)type were relatively stable for SiO(2)and GeO2. At 1 atm of CO2, molecular crystals were the most stable, whereas, quartz-like and cristobalite-like structures were obtained as stable structures at 10(6)atm. We discuss these pressure dependent structural variations systematically using the obtained structural dataset.
Rights: https://creativecommons.org/licenses/by-nc/3.0/
Type: article
URI: http://hdl.handle.net/2115/78988
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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