title: Compositional tuning of structural stability of lithiated cubic titania via a vacancy-filling mechanism under high pressure.
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.
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Hui
authors.initials: H
authors.lastname: Xiong
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Handan
authors.initials: H
authors.lastname: Yildirim
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Paul
authors.initials: P
authors.lastname: Podsiadlo
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Vitali B
authors.initials: VB
authors.lastname: Prakapenka
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Jeffrey P
authors.initials: JP
authors.lastname: Greeley
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Elena V
authors.initials: EV
authors.lastname: Shevchenko
authors.affiliation: Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Kirill K
authors.initials: KK
authors.lastname: Zhuravlev
authors.affiliation: Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Sergey
authors.initials: S
authors.lastname: Tkachev
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Subramanian K R S
authors.initials: SK
authors.lastname: Sankaranarayanan
authors.affiliation: Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Tijana
authors.initials: T
authors.lastname: Rajh