Compositional tuning of structural stability of lithiated cubic titania via a vacancy-filling mechanism under high pressure

Hui Xiong, Handan Yildirim, Paul Podsiadlo, Jun Zhang, Vitali B. Prakapenka, Jeffrey P. Greeley, Elena V. Shevchenko, Kirill K. Zhuravlev, Sergey Tkachev, Subramanian K.R.S. Sankaranarayanan, Tijana Rajh

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Experimental and theoretical studies on the compositional dependence of stability and compressibility in lithiated cubic titania are presented. The crystalline-to-amorphous phase transition pressure increases monotonically with Li concentration (from ∼17.5 GPa for delithiated to no phase transition for fully lithiated cubic titania up to 60 GPa). The associated enhancement in structural stability is postulated to arise from a vacancy filling mechanism in which an applied pressure drives interstitial Li ions to vacancy sites in the oxide interior. The results are of significance for understanding mechanisms of structural response of metal oxide electrode materials at high pressures as well as emerging energy storage technologies utilizing such materials.

Original languageEnglish (US)
Article number078304
JournalPhysical Review Letters
Volume110
Issue number7
DOIs
StatePublished - Feb 13 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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