Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance

M. J. D. Rushton; Christopher R. Stanek; Antony R. Cleave; Blas P. Uberuaga; Kurt E. Sickafus; Robin W. Grimes

doi:10.1016/j.nimb.2006.11.018

Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance

M. J. D. Rushton
, Christopher R. Stanek
, Antony R. Cleave
, Blas P. Uberuaga
, Kurt E. Sickafus
, Robin W. Grimes

Imperial College London

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

Abstract

Atomic scale computer simulation is used to study four defect related processes across a broad range of A(2)(3+)B(2)(4+)O(7) composition that exhibit pyrochlore or the parent fluorite structures. The first set of results concern the energy for a local disorder process, through which the compositional ranges of stability of the structures are discussed. Second, the propensity of a given composition to exhibit either trivalent excess or tetravalent excess non-stoichiometry is considered. Third, the volume expansion upon transformation from pyrochlore to fluorite or pyrochlore to amorphous is presented. Lastly, the activation energy for oxygen ion migration is determined and the migration mechanisms considered. All these processes have a bearing on the propensity of a composition to resist radiation induced amorphisation. By considering the relative energies and volume changes as a function of composition these simulations identify regions of compositional significance. (c) 2006 Elsevier B.V. All rights reserved.

Original language	Unknown
Pages (from-to)	151-157
Number of pages	7
Journal	Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Volume	255
Issue number	1, SI
DOIs	https://doi.org/10.1016/j.nimb.2006.11.018
Publication status	Published - 1 Feb 2007
Externally published	Yes

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10.1016/j.nimb.2006.11.018

Cite this

Rushton, M. J. D., Stanek, C. R., Cleave, A. R., Uberuaga, B. P., Sickafus, K. E., & Grimes, R. W. (2007). Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 255(1, SI), 151-157. https://doi.org/10.1016/j.nimb.2006.11.018

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title = "Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance",

abstract = "Atomic scale computer simulation is used to study four defect related processes across a broad range of A(2)(3+)B(2)(4+)O(7) composition that exhibit pyrochlore or the parent fluorite structures. The first set of results concern the energy for a local disorder process, through which the compositional ranges of stability of the structures are discussed. Second, the propensity of a given composition to exhibit either trivalent excess or tetravalent excess non-stoichiometry is considered. Third, the volume expansion upon transformation from pyrochlore to fluorite or pyrochlore to amorphous is presented. Lastly, the activation energy for oxygen ion migration is determined and the migration mechanisms considered. All these processes have a bearing on the propensity of a composition to resist radiation induced amorphisation. By considering the relative energies and volume changes as a function of composition these simulations identify regions of compositional significance. (c) 2006 Elsevier B.V. All rights reserved.",

author = "Rushton, \{M. J. D.\} and Stanek, \{Christopher R.\} and Cleave, \{Antony R.\} and Uberuaga, \{Blas P.\} and Sickafus, \{Kurt E.\} and Grimes, \{Robin W.\}",

note = "8th International Conference on Computer Simulation of Radiation Effects in Solids, Richland, WA, JUN 18-23, 2006",

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Rushton, MJD, Stanek, CR, Cleave, AR, Uberuaga, BP, Sickafus, KE & Grimes, RW 2007, 'Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance', Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol. 255, no. 1, SI, pp. 151-157. https://doi.org/10.1016/j.nimb.2006.11.018

Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance. / Rushton, M. J. D.; Stanek, Christopher R.; Cleave, Antony R. et al.
In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 255, No. 1, SI, 01.02.2007, p. 151-157.

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

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AU - Cleave, Antony R.

AU - Uberuaga, Blas P.

AU - Sickafus, Kurt E.

AU - Grimes, Robin W.

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AB - Atomic scale computer simulation is used to study four defect related processes across a broad range of A(2)(3+)B(2)(4+)O(7) composition that exhibit pyrochlore or the parent fluorite structures. The first set of results concern the energy for a local disorder process, through which the compositional ranges of stability of the structures are discussed. Second, the propensity of a given composition to exhibit either trivalent excess or tetravalent excess non-stoichiometry is considered. Third, the volume expansion upon transformation from pyrochlore to fluorite or pyrochlore to amorphous is presented. Lastly, the activation energy for oxygen ion migration is determined and the migration mechanisms considered. All these processes have a bearing on the propensity of a composition to resist radiation induced amorphisation. By considering the relative energies and volume changes as a function of composition these simulations identify regions of compositional significance. (c) 2006 Elsevier B.V. All rights reserved.

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