6533b828fe1ef96bd128832c

RESEARCH PRODUCT

Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

Juris PuransJanis TimoshenkoAlexei Kuzmin

subject

Materials scienceExtended X-ray absorption fine structureGeneral Physics and AstronomyWavelet transformchemistry.chemical_elementGermaniumReverse Monte CarloMolecular physicsSpectral lineCondensed Matter::Materials Sciencechemistry.chemical_compoundWaveletRhenium trioxidechemistryHardware and ArchitectureThermal

description

Abstract In this work we present the Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform (WT) of the EXAFS signal. Application of the method to the analysis of the Ge K-edge and Re L3-edge EXAFS signals in crystalline germanium and rhenium trioxide, respectively, is presented with special attention to the problem of thermal disorder and related phenomena.

yearjournalcountryeditionlanguage
2012-06-01Computer Physics Communications
https://doi.org/10.1016/j.cpc.2012.02.002