| dc.contributor.author | Bocharov, Dmitry | |
| dc.contributor.author | Chollet, Mélanie | |
| dc.contributor.author | Krack, Matthias | |
| dc.contributor.author | Bertsch, Johannes Johannes | |
| dc.contributor.author | Grolimund, Daniel | |
| dc.contributor.author | Martin, Matthias | |
| dc.contributor.author | Kuzmin, Alexei | |
| dc.contributor.author | Purans, Juris | |
| dc.contributor.author | kotomin, Eugene A. | |
| dc.date.accessioned | 2020-08-19T17:18:53Z | |
| dc.date.available | 2020-08-19T17:18:53Z | |
| dc.date.issued | 2017 | |
| dc.identifier.issn | 0149-1970 | |
| dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52410 | |
| dc.description | This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012. | en_US |
| dc.description.abstract | Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering approach combined with classical molecular dynamics to account for thermal disorder effects. Nine force-field models were validated, and the role of multiple-scattering contributions was evaluated. | en_US |
| dc.description.sponsorship | Swiss National Supercomputing Centre project ID s444; Latvian Science Council grant no. 187/2012; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | Elsevier Ltd | en_US |
| dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
| dc.relation.ispartofseries | Progress in Nuclear Energy;94 | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
| dc.subject | CP2K | en_US |
| dc.subject | EXAFS | en_US |
| dc.subject | Molecular dynamics | en_US |
| dc.subject | Uranium dioxide | en_US |
| dc.subject | X-ray absorption spectroscopy | en_US |
| dc.title | Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |
| dc.identifier.doi | 10.1016/j.pnucene.2016.07.017 | |
