Presentation Information
[R2P-03]Prediction of crystal structures of high-pressure Zn2SiO4 phases
*Masami Kanzaki1 (1. IPM)
Keywords:
Crystal Structural Prediciton,Zn2SiO4,XtalOpt
In order to explore high-pressure crystal structures of Zn2SiO4, crystal structure prediction using XtalOpt has been conducted. GULP was used as a structure optimizer. Two new structures were obtained, and one of them (Cmcm phase) can be derived from spinel structure. Combining with previous our DFT calculations, now we propose that high-pressure phase of III has Ag2CrO4 structure, and that of IV has the Cmcm phase structure, respectively.
<div class="is-print-hide" style="height:0; overflow:hidden; max-width:100%; padding-bottom:84%; position:relative;"><iframe allow="fullscreen" allowfullscreen="true" frameborder="0" src="https://confit2.atlas.jp/articles/event/jams2022/slide/R2P-03", style="height:100%; left:0; position:absolute; top:0; width:100%;"></iframe></div>
<div class="is-print-hide" style="height:0; overflow:hidden; max-width:100%; padding-bottom:84%; position:relative;"><iframe allow="fullscreen" allowfullscreen="true" frameborder="0" src="https://confit2.atlas.jp/articles/event/jams2022/slide/R2P-03", style="height:100%; left:0; position:absolute; top:0; width:100%;"></iframe></div>