6533b837fe1ef96bd12a3490
RESEARCH PRODUCT
Interpretation of EXAFS in scheelite-type AWO4(A = Ca, Sr, Ba) compounds using molecular dynamics simulations
Aleksandr KalinkoAlexei Kuzminsubject
HistoryExtended X-ray absorption fine structureAnalytical chemistryAb initio02 engineering and technology021001 nanoscience & nanotechnology01 natural sciencesSpectral lineComputer Science ApplicationsEducationInterpretation (model theory)chemistry.chemical_compoundMolecular dynamicschemistryScheelite0103 physical sciencesddc:530010306 general physics0210 nano-technologydescription
In this work we successfully interpret the W L3-edge EXAFS spectra in scheelite-type AWO4 (A = Ca, Sr, Ba) compounds using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The configuration-averaged EXAFS spectra show good agreement with our room temperature experimental data supporting the reliability of the developed force-field models. The contributions from all coordination shells up to 6 A are elucidated. The contribution of the MS effects into the total EXAFS signal in AWO4 compounds is small, being around 10%.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-04-22 | Journal of Physics: Conference Series |