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Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study.

ABSTRACT: In this study, force field-based simulations are employed to examine the defects in Li-ion diffusion pathways together with activation energies and a solution of dopants in Li2Ti6O13. The lowest defect energy process is found to be the Li Frenkel (0.66 eV/defect), inferring that this defect process is most likely to occur. This study further identifies that cation exchange (Li-Ti) disorder is the second lowest defect energy process. Long-range diffusion of Li-ion is observed in the bc-plane with activation energy of 0.25 eV, inferring that Li ions move fast in this material. The most promising trivalent dopant at the Ti site is Co3+, which would create more Li interstitials in the lattice required for high capacity. The favorable isovalent dopant is the Ge4+ at the Ti site, which may alter the mechanical property of this material. The electronic structures of the favorable dopants are analyzed using density functional theory (DFT) calculations.

SUBMITTER: Kuganathan N

PROVIDER: S-EPMC6766017 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study.

Kuganathan Navaratnarajah N Ganeshalingam Sashikesh S Chroneos Alexander A

Materials (Basel, Switzerland) 20190904 18

In this study, force field-based simulations are employed to examine the defects in Li-ion diffusion pathways together with activation energies and a solution of dopants in Li2Ti6O13. The lowest defect energy process is found to be the Li Frenkel (0.66 eV/defect), inferring that this defect process is most likely to occur. This study further identifies that cation exchange (Li-Ti) disorder is the second lowest defect energy process. Long-range diffusion of Li-ion ...[more]

PMID: 31487892

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