6533b852fe1ef96bd12aace5
RESEARCH PRODUCT
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
Andris AnspoksInga JonaneAleksandr KalinkoAlexei KuzminAlexei KuzminJanis Timoshenkosubject
Materials scienceAbsorption spectroscopyFOS: Physical sciencesReverse Monte CarloMolecular dynamicsExtended X-ray absorption fine structure (EXAFS)01 natural sciences030218 nuclear medicine & medical imaging03 medical and health sciencesMolecular dynamics0302 clinical medicineStatic and thermal disorder0103 physical sciencesAtomThermal:NATURAL SCIENCES:Physics [Research Subject Categories]Reverse Monte CarloAbsorption (electromagnetic radiation)Condensed Matter - Materials ScienceRadiationExtended X-ray absorption fine structure010308 nuclear & particles physicsX-rayMaterials Science (cond-mat.mtrl-sci)Computational physicsX-ray absorption spectrocopydescription
The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number of generally accepted approaches to solve this problem, which are widely used in the EXAFS data analysis, they often provide less accurate results when applied to outer coordination shells around the absorbing atom. In this case, the advanced techniques based on the molecular dynamics and reverse Monte Carlo simulations are known to be more appropriate: their strengths and weaknesses are reviewed here.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-01-01 | Radiation Physics and Chemistry |