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

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

Description

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,

CollectionsANU Research Publications
Date published: 2013
Type: Journal article
URI: http://hdl.handle.net/1885/74510
Source: Journal of Synchrotron Radiation
DOI: 10.1107/S0909049513010303

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