Derivation of enhanced potentials for uranium dioxide and the calculation of lattice and intrinsic defect properties

Read, Mark S. D.; Jackson, Robert A.

doi:10.1016/j.jnucmat.2010.08.044

Cited by 27 publications

(15 citation statements)

References 48 publications

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“…Additionally, we use the Morelon potential [24], which simulates the O-O interactions with a Buckingham 4-range potential, and has previously been used by Parfitt et al [7] to study dislocation motion atomistically, and the potentials developed by Basak et al [25] and Yakub et al [26,27], which are rigid ion models, including Morse terms to simulate the covalent part of U-O pair interactions. Finally, we also use the Read potential, in which a Buckingham 4range potential is used to model the O-O interactions and includes shells for the O ions [28]. Both the Arima and Read potentials take the charges on the U and O atoms to be equal to their formal charges, while the other five potentials are partially ionic.…”

Section: Generalized Stacking Fault Calculationsmentioning

confidence: 99%

Peierls-Nabarro modeling of dislocations in UO 2

Skelton

Walker

2017

Journal of Nuclear Materials

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Under conditions of high stress or low temperature, glide of dislocations plays an important role in the deformation of UO 2. In this paper, the Peierls-Nabarro model is used to calculate the core widths and Peierls stresses of ½<110> edge and screw dislocations gliding on {100}, {110}, and {111}. The energy of the inelastic displacement field in the dislocation core is parameterized using generalized stacking fault energies, which are calculated atomistically using interatomic potentials. We use seven different interatomic potential models, representing the variety of different models available for UO 2. The different models broadly agree on the relative order of the strengths of the different slip systems, with the 1/2<110>{100} edge dislocation predicted to be the weakest slip system and 1/2<110>{110} the strongest. However, the calculated Peierls stresses depend strongly on the interatomic potential used, with values ranging between 2.7-12.9 GPa for glide of 1/2<110>{100} edge dislocations, 16.4-32.3 GPa for 1/2<110>{110} edge dislocations, and 6.8-13.6 GPa for 1/2<110>{111} edge dislocations. The glide of 1/2<110> screw dislocations in UO 2 is also found to depend on the interatomic potential used, with some models predicting similar Peierls stresses for glide on {100} and {111}, while others predict a unique easy glide direction. Comparison with previous fully atomistic calculations show that the Peierls-Nabarro model can accurately predict dislocation properties in UO 2 .

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Section: Generalized Stacking Fault Calculationsmentioning

confidence: 99%

Peierls-Nabarro modeling of dislocations in UO 2

Skelton

Walker

2017

Journal of Nuclear Materials

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“…The atomistic simulations presented here employ the same methodology for the treatment of perfect and defective lattices as used in our previous studies [14][15][16]. The atomistic method of modelling these periodic systems requires the careful derivation of interatomic potential functions (A detailed review can be found in [14]).…”

Section: Methodsmentioning

confidence: 99%

“…The atomistic method of modelling these periodic systems requires the careful derivation of interatomic potential functions (A detailed review can be found in [14]). These simulate the forces acting between the constituent ions and express the total energy as a function of atomic position.…”

Section: Methodsmentioning

confidence: 99%

Atomistic modelling of actinide oxides for nuclear fuel applications

Walker

Jackson

Read

2012

Phys. Status Solidi C

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Atomistic computer simulations were performed for the actinide oxides (UO2, PuO2 and MOX) in the temperature range 300 K‐2000 K, in order to elucidate the physical and defect properties of these nuclear fuel materials. Parameterised cation‐anion Buckingham potentials, coupled to a standard Coulomb function, were used to describe the short range and long range interatomic interactions respectively. Mott‐Littleton methodology was employed for accurate defect modelling and to calculate intrinsic defect formation energies. This paper summarises the key findings of a bulk study into these materials and extends this briefly to consider surface effects and morphologies. In addition to highlighting the thermodynamic stability of aggregated defects over isolated point defects, it is shown that the empirical potentials themselves are thermally stable beyond the standard centreline temperatures experienced within a Light Water Reactor (LWR). Finally, minimum energy pathways (MEP) for oxygen migration in UO2 have been investigated, indicating that at least one of the mechanisms, the <110> vacancy migration, is non‐linear. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…The interactions between the anions are described using a Buckingham four range potential: this was reported for UO 2 [10,15] and has subsequently been used in simulations of SiO 2 [16], PuO 2 [17] and ThO 2 [18]. Its use here is reasonable as CeO 2 adopts the same cubic crystal structure, with the anions arranged with the same symmetry within unit cells of a similar size.…”

Section: Anion -Anion Potentialmentioning

confidence: 99%

“…In this study, methods similar to those adopted previously for UO 2 [10] are applied to CeO 2 in order to obtain information about lattice properties and defect behaviour. This is an important preliminary step in modelling cerium brannerite which is the subject of ongoing work and a future publication.…”

Section: Introductionmentioning

confidence: 99%

Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties

Bird

Read

2017

Nuclear Instruments and Methods in Physics Research Section B:

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Derivation of enhanced potentials for uranium dioxide and the calculation of lattice and intrinsic defect properties

Cited by 27 publications

References 48 publications

Peierls-Nabarro modeling of dislocations in UO 2

Peierls-Nabarro modeling of dislocations in UO 2

Atomistic modelling of actinide oxides for nuclear fuel applications

Derivation of enhanced potentials for cerium brannerite and the calculation of lattice and intrinsic defect properties

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