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The importance of vibrations in modelling complex metal hydrides

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dc.contributor.authorFrankcombe, Terry
dc.date.accessioned2015-12-10T22:36:16Z
dc.date.issued2007
dc.date.updated2015-12-09T10:34:35Z
dc.description.abstractCrystalline materials have zero point energy (ZPE) associated with phonon vibrations. This ZPE not only significantly alters the energetics of reactions involving complex metal hydrides, but also alters the equilibrium structure of these materials as determined by first principles calculations. This paper focuses on the structural effect of ZPE in the potential hydrogen storage material LiBH4.
dc.identifier.issn0925-8388
dc.identifier.urihttp://hdl.handle.net/1885/56616
dc.publisherElsevier
dc.sourceJournal of Alloys and Compounds
dc.subjectKeywords: Computer simulation; Crystalline materials; Hydrogen storage; Phase equilibria; Phonons; Vibration analysis; First principles calculations; Zero point energy (ZPE); Hydrides Computer simulations; Crystal structure; Phonons
dc.titleThe importance of vibrations in modelling complex metal hydrides
dc.typeJournal article
local.bibliographicCitation.lastpage458
local.bibliographicCitation.startpage455
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidFrankcombe, Terry, u3603293
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationu4005981xPUB369
local.identifier.citationvolume446-447
local.identifier.doi10.1016/j.jallcom.2007.01.050
local.identifier.scopusID2-s2.0-35148861258
local.type.statusPublished Version

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