6533b7d8fe1ef96bd126ac45
RESEARCH PRODUCT
The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
Aleksandr KalinkoJanis TimoshenkoAlexei KuzminAndris Anspokssubject
X-ray absorption spectroscopyExtended X-ray absorption fine structureAbsorption spectroscopyChemistryX-rayAnalytical chemistry02 engineering and technology021001 nanoscience & nanotechnology01 natural sciencesForce field (chemistry)X-ray absorption fine structureComputational physicsMolecular dynamics0103 physical sciencesPhysical and Theoretical Chemistry010306 general physics0210 nano-technologySpectroscopydescription
Abstract Extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations are two complementary techniques widely used to study the atomic structure of materials. Their combined use, known as the MD-EXAFS approach, allows one to access the structural information, encoded in EXAFS, far beyond the nearest coordination shells and to validate the accuracy of the interaction potential models. In this study we demonstrate the use of the MD-EXAFS method for a validation of several force-field models on an example of the cubic-perovskite SrTiO3 and hexagonal wurtzite-type ZnO crystals.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-11-06 | Zeitschrift für Physikalische Chemie |