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Prediction of new thermodynamically stable aluminum oxides.


ABSTRACT: Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with the formation of free Al and a mysterious transparent phase. Inspired by these observations, we have explored the possibility of the formation of new chemical compounds in the system Al-O. Using the variable-composition structure prediction algorithm USPEX, in addition to the well-known Al2O3, we have found two extraordinary compounds Al4O7 and AlO2 to be thermodynamically stable in the pressure ranges 330-443 GPa and above 332 GPa, respectively. Both of these compounds at the same time contain oxide O(2-) and peroxide O2(2-) ions, and both are insulating. Peroxo-groups are responsible for gap states, which significantly reduce the electronic band gap of both Al4O7 and AlO2.

SUBMITTER: Liu Y 

PROVIDER: S-EPMC4381618 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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