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Temperature‐dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3 |
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| Authors: | Inga Jonane Karlis Lazdins Janis Timoshenko Alexei Kuzmin Juris Purans Pavel Vladimirov Tim Gräning Jan Hoffmann |
| Affiliation: | 1. Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, RigaLV-1063, Latvia;2. Institute for Applied Materials–Applied Materials Physics, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, PO Box 3640, 76021 3. Karlsruhe, Germany |
| Abstract: | The local structure and lattice dynamics in cubic Y2O3 were studied at the Y K‐edge by X‐ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X‐ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ～6 Å and to validate two force‐field models. |
| Keywords: | EXAFS molecular dynamics reverse Monte Carlo evolutionary algorithm yttria |