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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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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