title: Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y₂O₃.
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.
authors.affiliation: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, Riga LV-1063, Latvia.
authors.forename: Inga
authors.initials: I
authors.lastname: Jonane
authors.affiliation: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, Riga LV-1063, Latvia.
authors.forename: Karlis
authors.initials: K
authors.lastname: Lazdins
authors.affiliation: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, Riga LV-1063, Latvia.
authors.forename: Janis
authors.initials: J
authors.lastname: Timoshenko
authors.affiliation: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, Riga LV-1063, Latvia.
authors.forename: Alexei
authors.initials: A
authors.lastname: Kuzmin
authors.affiliation: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, Riga LV-1063, Latvia.
authors.forename: Juris
authors.initials: J
authors.lastname: Purans
authors.affiliation: Institute for Applied Materials-Applied Materials Physics, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, PO Box 3640, 76021 Karlsruhe, Germany.
authors.forename: Pavel
authors.initials: P
authors.lastname: Vladimirov
authors.affiliation: Institute for Applied Materials-Applied Materials Physics, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, PO Box 3640, 76021 Karlsruhe, Germany.
authors.forename: Tim
authors.initials: T
authors.lastname: Gräning
authors.affiliation: Institute for Applied Materials-Applied Materials Physics, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, PO Box 3640, 76021 Karlsruhe, Germany.
authors.forename: Jan
authors.initials: J
authors.lastname: Hoffmann
keywords: EXAFS; evolutionary algorithm; molecular dynamics; reverse Monte Carlo; yttria