{\it Cmcm} post-perovskite: a new alumina polymorph
ORAL
Abstract
Alumina, Al$_2$O$_3$, is a model ceramic material with important applications in high pressure science, particularly as the ruby pressure scale. It is isoelectronic with MgSiO$_3$, the major Earth forming mineral. Here we show by first principles that the newly found post-perovskite polymorph of MgSiO$_3$, CaIrO$_3$ type structure with {\it Cmcm} symmetry, is also a stable high pressure phase of Al$_2$O$_3$ and should be stabilized in the pressure range in which the ruby scale has been calibrated. The sequence of polymorphs under pressure in these minerals is therefore analog: corundum/ilmenite $\rightarrow$ {\it Pbnm}-perovskite for MgSiO3 and Rh$_2$O$_3$(II) type for Al$_2 $O$_3$ $\rightarrow$ {\it Cmcm} post-perovskite. The reason for the greater stability of {\it Pbnm}-perovskite in MgSiO$_3$ versus Rh$_2$O$_3$(II)-type in Al$_2$O$_3$ is the difference in cation polyhedral types and volumes in the former, that favors for ABX$_3$-type composition.
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Authors
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Jun Tsuchiya
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Taku Tsuchiya
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Renata Wentzcovitch
Department of Chemical Engineering and Materials Science and Minnesota Supercomputing Institute, Univesity of Minnesota, Department of Chemical Engineering and Materials Science and Minnesota Supercomputing Institute, University of Minnesota, University of Minnesota