Prediction of new thermodynamically stable aluminum oxides

Yue Liu, Artem R. Oganov, Shengnan Wang, Qiang Zhu, Xiao Dong, Georg Kresse

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

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 Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with the formation of free Al and a mysterious transparent phase.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 O2- and peroxide O22- ions, and both are insulating. Peroxo-groups are responsible for gap states, which significantly reduce the electronic band gap of both Al4O7 and AlO2.

Original languageEnglish
Article number9518
JournalScientific Reports
Volume5
DOIs
Publication statusPublished - 1 Apr 2015
Externally publishedYes

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