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Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations

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Karolewski, M. A.; Cavell, R. G.; Gordon, R A; Glover, C J; Cheah, M.; Ridgway, Mark C

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The ability of molecular dynamics (MD) simulations to support the analysis of X-ray absorption fine-structure (XAFS) data for metals is evaluated. The low-order cumulants (ΔR, σ2, C 3) for XAFS scattering paths are calculated for the metals Cu, Ni, Fe,

dc.contributor.authorKarolewski, M. A.
dc.contributor.authorCavell, R. G.
dc.contributor.authorGordon, R A
dc.contributor.authorGlover, C J
dc.contributor.authorCheah, M.
dc.contributor.authorRidgway, Mark C
dc.date.accessioned2015-12-13T22:29:04Z
dc.identifier.issn0909-0495
dc.identifier.urihttp://hdl.handle.net/1885/74510
dc.description.abstractThe ability of molecular dynamics (MD) simulations to support the analysis of X-ray absorption fine-structure (XAFS) data for metals is evaluated. The low-order cumulants (ΔR, σ2, C 3) for XAFS scattering paths are calculated for the metals Cu, Ni, Fe,
dc.publisherMunksgaard International Publishers
dc.sourceJournal of Synchrotron Radiation
dc.subjectKeywords: Cumulants; Embedded-atom method; Experimental errors; Interatomic potential; Lattice thermal expansion; Molecular dynamics simulations; X ray absorption fine structures; XAFS; Bioelectric potentials; Errors; Forecasting; Molecular dynamics; Nickel; Scatte cumulants; metals; molecular dynamics; potentials; XAFS
dc.titlePredicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume20
dc.date.issued2013
local.identifier.absfor020406 - Surfaces and Structural Properties of Condensed Matter
local.identifier.absfor029904 - Synchrotrons; Accelerators; Instruments and Techniques
local.identifier.ariespublicationf5625xPUB4159
local.identifier.ariespublicationu4956746xPUB394
local.type.statusPublished Version
local.contributor.affiliationKarolewski, M. A., University of Alberta
local.contributor.affiliationCavell, R. G., University of Alberta
local.contributor.affiliationGordon, R A, Argonne National Laboratory
local.contributor.affiliationGlover, C J, Australian Synchrotron
local.contributor.affiliationCheah, M., Australian Synchrotron
local.contributor.affiliationRidgway, Mark C, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue4
local.bibliographicCitation.startpage555
local.bibliographicCitation.lastpage566
local.identifier.doi10.1107/S0909049513010303
local.identifier.absseo970102 - Expanding Knowledge in the Physical Sciences
dc.date.updated2016-02-24T09:22:07Z
local.identifier.scopusID2-s2.0-84879140967
local.identifier.thomsonID000320363700006
CollectionsANU Research Publications

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