Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar.
We predict by first principles a phase transition in alumina at approximately 3.7 Mbar and room temperature from the CaIrO(3)-type polymorph to another with the U(2)S(3)-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 Rh(2)O(3)(II)-type structure and the Rh(2)O(3)(II)-type to CaIrO(3)-type structure. The transformation to the U(2)S(3)-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.
Umemoto
Koichiro
K
Minnesota Supercomputing Institute and Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN 55455, USA. umemoto@cems.umn.edu
Wentzcovitch
Renata M
RM