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

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

Date

2013

Authors

Karolewski, M. A.

Cavell, R. G.

Gordon, R A

Glover, C J

Cheah, M.

Ridgway, Mark C

Publisher

Munksgaard International Publishers

Abstract

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,