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

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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

HarvardHarvard

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

APA

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

CBE

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. 255(1, SI):151-157. https://doi.org/10.1016/j.nimb.2006.11.018

MLA

Rushton, M. J. D. et al. "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. 2007, 255(1, SI). 151-157. https://doi.org/10.1016/j.nimb.2006.11.018

VancouverVancouver

Rushton MJD, Stanek CR, Cleave AR, Uberuaga BP, Sickafus KE, Grimes RW. 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. 2007 Feb 1;255(1, SI):151-157. doi: 10.1016/j.nimb.2006.11.018

Author

Rushton, M. J. D. ; Stanek, Christopher R. ; Cleave, Antony R. et al. / Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance. In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2007 ; Vol. 255, No. 1, SI. pp. 151-157.

RIS

TY - JOUR

T1 - Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance

AU - Rushton, M. J. D.

AU - Stanek, Christopher R.

AU - Cleave, Antony R.

AU - Uberuaga, Blas P.

AU - Sickafus, Kurt E.

AU - Grimes, Robin W.

N1 - 8th International Conference on Computer Simulation of Radiation Effects in Solids, Richland, WA, JUN 18-23, 2006

PY - 2007/2/1

Y1 - 2007/2/1

N2 - 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.

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.

U2 - 10.1016/j.nimb.2006.11.018

DO - 10.1016/j.nimb.2006.11.018

M3 - Erthygl

VL - 255

SP - 151

EP - 157

JO - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

SN - 0168-583X

IS - 1, SI

ER -