Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar

Umemoto K; Wentzcovitch RM

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Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar

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摘要

We predict by first principles a phase transition in alumina at approximate to 3.7 Mbar and room temperature from the CaIrO3-type polymorph to another with the U2S3-type structure. Because alumina is used as window material in shock-wave experiments, this transformation should be important for the analysis of shock data in this pressure range. Comparison of our results on all high-pressure phases of alumina with shock data suggests the presence of two phase transitions in shock experiments: the corundum to Rh2O3(II)-type structure and the Rh2O3(II)-type to CaIrO3-type structure. The transformation to the U2S3-type polymorph is in the pressure range reached in the mantle of recently discovered terrestrial exoplanets and suggests that the multi-megabar crystal chemistry of planet-forming minerals might be related to that of the rare-earth sulfides.

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《Proceedings of the National Academy of Sciences of the United States of America》 |2008年第18期|6526-6530|共5页
作者
Umemoto K; Wentzcovitch RM;
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作者单位

Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;

Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA.;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种英语
中图分类自然科学总论;
关键词
alumina; first-principles calculation; high-pressure phase transition; postperovskite; rare-earth sulfide structure;

Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar

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