Comparison of interatomic potentials for UO2. Part I: Static calculations

Govers, Kevin; Lemehov, S.; Hou, Marc; Verwerft, Marc

doi:10.1016/j.jnucmat.2006.12.070

Cited by 197 publications

(207 citation statements)

References 75 publications

(114 reference statements)

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“…For KMKA12 potentials the vacancies quantity at T = 1800K exceeds the quantity of vacancies for low temperatures by 20%, and we suppose that up to that temperature the number of vacancies is obtained accurately. For Inaba potentials the total number of vacancies remains practically unchanged for all the simulated temperature, for T = 3100 K for this number exceeds the number of vacancies at low temperatures less then by 7 20%. Remind that the melting temperature of a nanocrystal of 39,150 ions with KMKA12 potentials set is T m =2800 K, and a nanocrystal of 11,600 ions with Inaba potentials set has T m =3300 K (see [5]).…”

Section: Vacancy Detectionmentioning

confidence: 84%

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Influence of impurity-vacancy disorder on characteristics of gadolinium-doped ceria oxide: Molecular dynamics study

Kovalenko

Kupryazhkin

2013

Journal of Nuclear Materials

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By high-speed MD method using GPU the CGO nanocrystals of about 40,000 particles during about 0.1μs, in the temperature range (2500-700)K, were simulated. The influence of different dopant distributions on the nanocrystal characteristics, for two potentials sets, was investigated. For a given potentials set Gd distribution does not affect the lattice parameter and the anion diffusion coefficients. Five types of impurity vacancies were defined, by the Gd number in the nearest neighborhood, and temperature dependences were built. The formation energies of vacancies of all types were obtained.Calculated by the MD conductivity activation energy of 0.6eV acceptable coincides with the experimental 0.7eV, just as the absolute conductivity values.The supposition that helium in CGO ceramics dissolve in vacancies, surrounded only by cerium ions, was discussed. Analysis of the MD, conductivity measurements and helium defectoscopy shows that up to the melting temperature the vacancies are mainly associated with impurity ions.2

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Section: Vacancy Detectionmentioning

confidence: 84%

“…We used empirical potentials in the approximation of rigid ions with non-formal charges. According to comparison of various potentials in the rigid ion approximation and in the shell model approximation for UO 2 system in [7][8][9], using in the current work empirical potentials give the best reproducibility of experimental data.…”

Section: Detailsmentioning

confidence: 96%

Influence of impurity-vacancy disorder on characteristics of gadolinium-doped ceria oxide: Molecular dynamics study

Kovalenko

Kupryazhkin

2013

Journal of Nuclear Materials

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“…Based on the analysis of Govers et al 12 , the two potentials used in the study are of a similar level of materials fidelity as others in the literature. The simple relationship, Eq.…”

Section: Discussionmentioning

confidence: 99%

“…A truly general purpose potential would also need to well reproduce the point defect properties. Govers et al 12 showed that none of the twenty-one potentials they examined could satisfactorily reproduce the formation and migration energies. There is thus considerable need for potentials which better describe UO 2 .…”

Section: Discussionmentioning

confidence: 99%

“…There are numerous other interatomic potentials for UO 2 in the literature. Recently, Govers et al 12 undertook an extensive comparison of a number of empirical potentials for UO 2 , including the two used in this study. Their assessment included both rigid-ion and shell models, and they calculated cohesive energy, lattice parameter, elastic constants, dielectric constants, Γ-point phonon frequencies, and defect formation energies.…”

Section: Potential Modelsmentioning

confidence: 99%

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The Development of Models to Optimize Selection of Nuclear Fuels through Atomic-Level Simulation

Sinnott¹,

Seifert²,

Tulenko³

2009

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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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Comparison of interatomic potentials for UO2. Part I: Static calculations

Cited by 197 publications

References 75 publications

Influence of impurity-vacancy disorder on characteristics of gadolinium-doped ceria oxide: Molecular dynamics study

Influence of impurity-vacancy disorder on characteristics of gadolinium-doped ceria oxide: Molecular dynamics study

The Development of Models to Optimize Selection of Nuclear Fuels through Atomic-Level Simulation

Atomistic modelling of actinide oxides for nuclear fuel applications

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