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    Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

    131423_13001_Superionic conduction in substoichiometric LiAl alloy.pdf (526.9Kb)
    Access Status
    Open access
    Authors
    Cucinotta, C.
    Miceli, G.
    Raiteri, Paolo
    Krack, M.
    Kuhne, T.
    Bernasconi, M.
    Parinello, M.
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Cucinotta, Clotilde S. and Miceli, Giacomo and Raiteri, Paolo and Krack, Mattias and Kuhne, Thomas D. and Bernasconi, Marco and Parinello, Michele. 2009. Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study. Physical Review Letters 103: pp. 125901-1-125901-4.
    Source Title
    Physical Review Letters
    DOI
    10.1103/PhysRevLett.103.125901
    ISSN
    0031 9007
    Faculty
    Nanochemistry Research Institute (NRI
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    Copyright © 2009 The American Physical Society

    URI
    http://hdl.handle.net/20.500.11937/28706
    Collection
    • Curtin Research Publications
    Abstract

    Based on the new ab initio molecular dynamics method by Kuhne et al. [Phys. Rev. Lett. 98, 066401 (2007)], we studied the mechanism of superionic conduction in substoichiometric Li-poor Li1xAl alloys by performing simulations at different temperatures for an overall simulation time of about 1 ns. The dynamical simulations revealed the microscopic path for the diffusion of Li vacancies. The calculated activation energy (0.11 eV) and the prefactor (D0=6:9 x 10-4 cm2/s) for Li diffusivity via a vacancy-mediated mechanism are in good agreement with experimental NMR data. The calculation of the formation energies of different defects-Li and Al Frenkel pair and Li antisites- revealed that only Li vacancies and LiAl antisites are present in the stability range of the Zintl phase -0.1 <x<0.2.

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