Linked Life Data

19792446

Source:http://linkedlifedata.com/resource/pubmed/id/19792446

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
12
pubmed:dateCreated
2009-10-1
pubmed:abstractText
Based on the new ab initio molecular dynamics method by Kühne et al. [Phys. Rev. Lett. 98, 066401 (2007)10.1103/PhysRevLett.98.066401], we studied the mechanism of superionic conduction in substoichiometric Li-poor Li_{1+x}Al 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 (D_{0} = 6.9 x 10;{-4} cm;{2}/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 Li_{Al} antisites are present in the stability range of the Zintl phase -0.1 < x < 0.2.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Sep
pubmed:issn
0031-9007
pubmed:author
pubmed:issnType
Print
pubmed:day
18
pubmed:volume
103
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
125901
pubmed:year
2009
pubmed:articleTitle
Superionic conduction in substoichiometric LiAl alloy: an ab initio study.
pubmed:affiliation
Computational Science Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, LUI CH-6900 Lugano. c.cucinotta@phys.chem.ethz.ch
pubmed:publicationType
Journal Article