First-principles modelling of radiation defects in advanced nuclear fuels

E. A. Kotomin; D. Gryaznov; R. W. Grimes; D. Parfitt; Yu F. Zhukovskii; Yu A. Mastrikov; P. Van Uffelen; V. V. Rondinella; R. J.M. Konings

doi:10.1016/j.nimb.2008.03.226

First-principles modelling of radiation defects in advanced nuclear fuels

E. A. Kotomin, D. Gryaznov, R. W. Grimes, D. Parfitt, Yu F. Zhukovskii, Yu A. Mastrikov, P. Van Uffelen, V. V. Rondinella, R. J.M. Konings

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

16 Citations (Scopus)

Abstract

We present and discuss the results of the first-principles calculations of Frenkel defects and O impurities in uranium mononitride (UN) perspective for fast reactor nuclear fuels. Special attention is paid to the calculation of defect migration energies. We demonstrate that the interstitialcy mechanism (with the formation of a N-N dumbbell along the [1 1 1] axis) is energetically more favorable than the direct [1 0 0] hops. As a result, for the interstitial N ions we predict a diffusion mechanism similar to that known in isostructural fcc materials with a different chemical nature (KCl, MgO). The calculated effective N charge considerably depends on the ion position and environment (a host lattice site, interstitial or saddle point) which strongly limits the applicability of classical defect modelling based on formal invariant charges. Lastly, the calculated migration energy for the interstitial impurity O ions is quite low (2.84 eV), which indicates their high mobility and ability for reactions with other defects.

Original language	English
Pages (from-to)	2671-2675
Number of pages	5
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	266
Issue number	12-13
DOIs	https://doi.org/10.1016/j.nimb.2008.03.226
Publication status	Published - 1 Jun 2008
Externally published	Yes

Keywords

Defect migration
First-principles calculations
Frenkel defects
O impurity
Supercell model
Uranium mononitride (UN)

ASJC Scopus subject areas

Nuclear and High Energy Physics
Instrumentation

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10.1016/j.nimb.2008.03.226

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Kotomin, E. A., Gryaznov, D., Grimes, R. W., Parfitt, D., Zhukovskii, Y. F., Mastrikov, Y. A., Van Uffelen, P., Rondinella, V. V., & Konings, R. J. M. (2008). First-principles modelling of radiation defects in advanced nuclear fuels. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 266(12-13), 2671-2675. https://doi.org/10.1016/j.nimb.2008.03.226

Kotomin, EA, Gryaznov, D, Grimes, RW, Parfitt, D, Zhukovskii, YF, Mastrikov, YA, Van Uffelen, P, Rondinella, VV & Konings, RJM 2008, 'First-principles modelling of radiation defects in advanced nuclear fuels', Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, vol. 266, no. 12-13, pp. 2671-2675. https://doi.org/10.1016/j.nimb.2008.03.226

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abstract = "We present and discuss the results of the first-principles calculations of Frenkel defects and O impurities in uranium mononitride (UN) perspective for fast reactor nuclear fuels. Special attention is paid to the calculation of defect migration energies. We demonstrate that the interstitialcy mechanism (with the formation of a N-N dumbbell along the [1 1 1] axis) is energetically more favorable than the direct [1 0 0] hops. As a result, for the interstitial N ions we predict a diffusion mechanism similar to that known in isostructural fcc materials with a different chemical nature (KCl, MgO). The calculated effective N charge considerably depends on the ion position and environment (a host lattice site, interstitial or saddle point) which strongly limits the applicability of classical defect modelling based on formal invariant charges. Lastly, the calculated migration energy for the interstitial impurity O ions is quite low (2.84 eV), which indicates their high mobility and ability for reactions with other defects.",

keywords = "Defect migration, First-principles calculations, Frenkel defects, O impurity, Supercell model, Uranium mononitride (UN)",

author = "Kotomin, {E. A.} and D. Gryaznov and Grimes, {R. W.} and D. Parfitt and Zhukovskii, {Yu F.} and Mastrikov, {Yu A.} and {Van Uffelen}, P. and Rondinella, {V. V.} and Konings, {R. J.M.}",

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doi = "10.1016/j.nimb.2008.03.226",

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AU - Kotomin, E. A.

AU - Gryaznov, D.

AU - Grimes, R. W.

AU - Parfitt, D.

AU - Zhukovskii, Yu F.

AU - Mastrikov, Yu A.

AU - Van Uffelen, P.

AU - Rondinella, V. V.

AU - Konings, R. J.M.

PY - 2008/6/1

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N2 - We present and discuss the results of the first-principles calculations of Frenkel defects and O impurities in uranium mononitride (UN) perspective for fast reactor nuclear fuels. Special attention is paid to the calculation of defect migration energies. We demonstrate that the interstitialcy mechanism (with the formation of a N-N dumbbell along the [1 1 1] axis) is energetically more favorable than the direct [1 0 0] hops. As a result, for the interstitial N ions we predict a diffusion mechanism similar to that known in isostructural fcc materials with a different chemical nature (KCl, MgO). The calculated effective N charge considerably depends on the ion position and environment (a host lattice site, interstitial or saddle point) which strongly limits the applicability of classical defect modelling based on formal invariant charges. Lastly, the calculated migration energy for the interstitial impurity O ions is quite low (2.84 eV), which indicates their high mobility and ability for reactions with other defects.

AB - We present and discuss the results of the first-principles calculations of Frenkel defects and O impurities in uranium mononitride (UN) perspective for fast reactor nuclear fuels. Special attention is paid to the calculation of defect migration energies. We demonstrate that the interstitialcy mechanism (with the formation of a N-N dumbbell along the [1 1 1] axis) is energetically more favorable than the direct [1 0 0] hops. As a result, for the interstitial N ions we predict a diffusion mechanism similar to that known in isostructural fcc materials with a different chemical nature (KCl, MgO). The calculated effective N charge considerably depends on the ion position and environment (a host lattice site, interstitial or saddle point) which strongly limits the applicability of classical defect modelling based on formal invariant charges. Lastly, the calculated migration energy for the interstitial impurity O ions is quite low (2.84 eV), which indicates their high mobility and ability for reactions with other defects.

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KW - O impurity

KW - Supercell model

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ER -

First-principles modelling of radiation defects in advanced nuclear fuels

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