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

doi:10.1103/PhysRevLett.110.078304

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

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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 language	English (US)
Article number	078304
Journal	Physical Review Letters
Volume	110
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevLett.110.078304
State	Published - Feb 13 2013
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy

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Xiong, H., Yildirim, H., Podsiadlo, P., Zhang, J., Prakapenka, V. B., Greeley, J. P., Shevchenko, E. V., Zhuravlev, K. K., Tkachev, S., Sankaranarayanan, S. K. R. S., & Rajh, T. (2013). Compositional tuning of structural stability of lithiated cubic titania via a vacancy-filling mechanism under high pressure. Physical Review Letters, 110(7), Article 078304. https://doi.org/10.1103/PhysRevLett.110.078304

Xiong, H, Yildirim, H, Podsiadlo, P, Zhang, J, Prakapenka, VB, Greeley, JP, Shevchenko, EV, Zhuravlev, KK, Tkachev, S, Sankaranarayanan, SKRS & Rajh, T 2013, 'Compositional tuning of structural stability of lithiated cubic titania via a vacancy-filling mechanism under high pressure', Physical Review Letters, vol. 110, no. 7, 078304. https://doi.org/10.1103/PhysRevLett.110.078304

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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.",

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

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doi = "10.1103/PhysRevLett.110.078304",

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AU - Xiong, Hui

AU - Yildirim, Handan

AU - Podsiadlo, Paul

AU - Zhang, Jun

AU - Prakapenka, Vitali B.

AU - Greeley, Jeffrey P.

AU - Shevchenko, Elena V.

AU - Zhuravlev, Kirill K.

AU - Tkachev, Sergey

AU - Sankaranarayanan, Subramanian K.R.S.

AU - Rajh, Tijana

PY - 2013/2/13

Y1 - 2013/2/13

N2 - 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.

AB - 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.

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

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