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Quasiharmonic approximation applied to LiBH4 and its decomposition products

Frankcombe, Terry; Kroes, G

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The quasiharmonic approximation has been applied to the potential hydrogen storage material LiBH4 and its decomposition products. Whereas the lattice constants that minimize the DFT potential energy give good agreement with the experimentally observed values, minimizing the quasiharmonic free energy with respect to the lattice constants results in a significant overestimation. The enthalpy of dehydrogenation of LiBH4, including vibrational effects, is calculated to be 59±1 kJ mol H2 at 0 K, or...[Show more]

dc.contributor.authorFrankcombe, Terry
dc.contributor.authorKroes, G
dc.date.accessioned2015-12-10T22:25:39Z
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/1885/53575
dc.description.abstractThe quasiharmonic approximation has been applied to the potential hydrogen storage material LiBH4 and its decomposition products. Whereas the lattice constants that minimize the DFT potential energy give good agreement with the experimentally observed values, minimizing the quasiharmonic free energy with respect to the lattice constants results in a significant overestimation. The enthalpy of dehydrogenation of LiBH4, including vibrational effects, is calculated to be 59±1 kJ mol H2 at 0 K, or 62.5±1.1 kJ mol H2 at 298 K.
dc.publisherAmerican Physical Society
dc.sourcePhysical Review B: Condensed Matter and Materials
dc.titleQuasiharmonic approximation applied to LiBH4 and its decomposition products
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume73
dc.date.issued2006
local.identifier.absfor020403 - Condensed Matter Modelling and Density Functional Theory
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationu4222028xPUB277
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationKroes, G, Leiden University
local.description.embargo2037-12-31
local.bibliographicCitation.issue17
local.bibliographicCitation.startpage174302/1
local.bibliographicCitation.lastpage9
local.identifier.doi10.1103/PhysRevB.73.174302
dc.date.updated2015-12-09T09:26:22Z
local.identifier.scopusID2-s2.0-34547803837
CollectionsANU Research Publications

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