Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

Inga Jonane; Karlis Lazdins; Janis Timoshenko; Alexei Kuzmin; Juris Purans; Pavel Vladimirov; Tim Gräning; Jan Hoffmann

doi:10.1107/S1600577516001181

Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

Inga Jonane
, Karlis Lazdins
, Janis Timoshenko
, Alexei Kuzmin
, Juris Purans
, Pavel Vladimirov
, Tim Gräning
, Jan Hoffmann

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

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 A and to validate two force-field models.

Original language	English
Pages (from-to)	510-518
Number of pages	9
Journal	Journal of Synchrotron Radiation
Volume	23
Issue number	2
DOIs	https://doi.org/10.1107/S1600577516001181
State	Published - Mar 1 2016
Externally published	Yes

Keywords

EXAFS
evolutionary algorithm
molecular dynamics
reverse Monte Carlo
yttria

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10.1107/S1600577516001181

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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 A and to validate two force-field models.",

keywords = "EXAFS, evolutionary algorithm, molecular dynamics, reverse Monte Carlo, yttria",

author = "Inga Jonane and Karlis Lazdins and Janis Timoshenko and Alexei Kuzmin and Juris Purans and Pavel Vladimirov and Tim Gr{\"a}ning and Jan Hoffmann",

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doi = "10.1107/S1600577516001181",

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T1 - Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

AU - Jonane, Inga

AU - Lazdins, Karlis

AU - Timoshenko, Janis

AU - Kuzmin, Alexei

AU - Purans, Juris

AU - Vladimirov, Pavel

AU - Gräning, Tim

AU - Hoffmann, Jan

PY - 2016/3/1

Y1 - 2016/3/1

N2 - 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 A and to validate two force-field models.

AB - 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 A and to validate two force-field models.

KW - EXAFS

KW - evolutionary algorithm

KW - molecular dynamics

KW - reverse Monte Carlo

KW - yttria

UR - https://www.scopus.com/pages/publications/84959280588

U2 - 10.1107/S1600577516001181

DO - 10.1107/S1600577516001181

M3 - Article

AN - SCOPUS:84959280588

SN - 0909-0495

VL - 23

SP - 510

EP - 518

JO - Journal of Synchrotron Radiation

JF - Journal of Synchrotron Radiation

IS - 2

ER -

Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

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Keywords

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