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dc.contributor.authorCucinotta, C.
dc.contributor.authorMiceli, G.
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorKrack, M.
dc.contributor.authorKuhne, T.
dc.contributor.authorBernasconi, M.
dc.contributor.authorParinello, M.
dc.date.accessioned2017-01-30T13:06:44Z
dc.date.available2017-01-30T13:06:44Z
dc.date.created2009-12-03T20:02:12Z
dc.date.issued2009
dc.identifier.citationCucinotta, 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.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/28706
dc.identifier.doi10.1103/PhysRevLett.103.125901
dc.description.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.

dc.publisherThe American Physical Society
dc.titleSuperionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
dc.typeJournal Article
dcterms.source.volume103
dcterms.source.startPage125901
dcterms.source.endPage1
dcterms.source.issn0031 9007
dcterms.source.titlePhysical Review Letters
curtin.note

Copyright © 2009 The American Physical Society

curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusOpen access
curtin.facultyNanochemistry Research Institute (NRI
curtin.facultyFaculty of Science and Engineering


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