6533b82afe1ef96bd128b951
RESEARCH PRODUCT
EXAFS study of hydrogen intercalation into ReO 3 using the evolutionary algorithm.
J. PuransJanis TimoshenkoAlexei Kuzminsubject
Lattice dynamicsExtended X-ray absorption fine structureHydrogenIntercalation (chemistry)Analytical chemistryEvolutionary algorithmchemistry.chemical_elementReverse Monte CarloCondensed Matter PhysicsCondensed Matter::Materials Sciencechemistry.chemical_compoundRhenium trioxidechemistryChemical physicsCondensed Matter::SuperconductivityThermalGeneral Materials Sciencedescription
In this study we have investigated the influence of hydrogen intercalation on the local atomic structure of rhenium trioxide using a new approach to EXAFS data analysis, based on the evolutionary algorithm (EA). The proposed EA-EXAFS method is an extension of the conventional reverse Monte Carlo approach but is computationally more efficient. It allows one to perform accurate analysis of EXAFS data from distant coordination shells, taking into account both multiple-scattering and disorder (thermal and static) effects. The power of the EA-EXAFS method is first demonstrated on an example of the model system, pure ReO3, and then it is applied to an in situ study of hydrogen bronze HxReO3 upon hydrogen intercalation. The obtained results allow us to detect changes in the lattice dynamics and correlation of atomic motion, and to follow the structural development at different stages of the reaction.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-01-21 | Journal of physics. Condensed matter : an Institute of Physics journal |