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 Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with the formation of free Al and a mysterious transparent phase.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.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Liu Y,Oganov AR,Wang S,Zhu Q,Dong X,Kresse G

doi

10.1038/srep09518

subject

Has Abstract

pub_date

2015-04-01 00:00:00

pages

9518

issn

2045-2322

pii

srep09518

journal_volume

5

pub_type

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