Calculation of the threshold displacement energies in UO2 using ionic potentials

Meis, Constantin; Chartier, Alain

doi:10.1016/j.jnucmat.2005.01.001

Cited by 66 publications

(41 citation statements)

References 46 publications

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“…The cell volume dependence of UO 2 cohesive energy is shown in figure 1, where each unit cell contains 12 atoms (U m3m) and cotunnite (P nma) phases calculated by ab initio (VASP) compared with those predicted by interatomic potential models (shell model [7] and pair potential [8]). Note the latter curves have been shifted to have the same reference energy as ab initio results.…”

Section: Resultsmentioning

confidence: 99%

“…For the part of interatomic potential models, newly parameterized shell model by C. Meis [7] and pair potential model by C. B. Basak [8] are used. The former provides the most accurate static and thermodynamic description for fluorite UO 2 whose details are listed in the table 1 of Ref.…”

Section: Methods Of Calculationmentioning

confidence: 99%

“…The crystallographic, elastic and thermodynamic properties, static and high frequency dielectric constants, point defects formation energies, activation energies for lattice migration have been studied very well today and can be easily found in abundant literature [1,2,3,4,5,6]. A number of work on molecular dynamics (MD) simulations for UO 2 also has been published in recent years with classical interatomic potentials to get various thermodynamic and transport properties [7,8,9,10,11]. However, most of these studies focused on the stable fluorite phase, and bears a limitation that actual UO 2 might deviate from this structure locally due to irradiation damages.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Molecular dynamics study on planar clustering of xenon in UO2

Geng¹,

Chen²,

Kaneta³

et al. 2008

Journal of Alloys and Compounds

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Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual crystal are involved in order to get a primary confidence for large-scale deformation modelings of UO 2 under irradiation damages. The behavior of Xe atoms in UO 2 fuel is studied with molecular dynamics simulations. Besides the ground state bubble geometry, we find that a planar distribution is also (meta-)stable for xenon under thermodynamic perturbations. The Xe atoms with a planar configuration are in a liquid state at a typical reactor temperature of 1000 K, which presents a modulated layer-structure near the interface with solid UO 2 . A planar defects loop remains after these Xe atoms are released out.

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Section: Resultsmentioning

confidence: 99%

Section: Methods Of Calculationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics study on planar clustering of xenon in UO2

Geng¹,

Chen²,

Kaneta³

et al. 2008

Journal of Alloys and Compounds

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“…The rigid-ion potential of Morelon et al 19 and the core-shell potential of Meis and Chartier 24 are selected for this study. The Morelon potential is supposed to work well, especially for defective UO 2 systems.…”

Section: A Interatomic Potentialsmentioning

confidence: 99%

“…23 Both force fields have already been tested in previous works. 14,17,19,[24][25][26][27] The simulation results are compared to assess the impact of the ion polarizability on the FP defect recombination in bulk UO 2 .…”

Section: Introductionmentioning

confidence: 99%

Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations

2012

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The oxygen and uranium Frenkel pair (FP) recombination mechanisms are studied in UO 2 using an empirical interatomic potential accounting for the polarizability of the ions, namely a dynamical core-shell model. The results are compared to a more conventional rigid-ion model. Both model types have been implemented into the CP2K program package and thoroughly validated. The overall picture indicates that the FP recombination mechanism is a complex process involving several phenomena. The FP recombination can happen instantaneously when the distance between the interstitial and the vacancy is small or can be thermally activated at larger separation distances. However, other criteria can prevail over the interstitial-vacancy distance. The surrounding environment of the FP defect, the mechanical stiffness of the matrix, and the orientation of the migration path are shown to be major factors acting on the FP lifetime. The core-shell and rigid-ion models provide a similar qualitative description of the FP recombination mechanism. However, the FP stabilities determined by both models significantly differ in the lower temperature range considered. Indeed, the recombination time of the oxygen and uranium FPs can be up to an order of magnitude lower in the core-shell model at T = 600 K and T = 1800 K, respectively. These differences highlight the importance of the explicit description of polarizability on some crucial properties such as the resistance to amorphization. This refined description of the interatomic interactions would certainly affect the description of the recrystallization process following a displacement cascade. In turn, the self-healing phase would be better accounted for in the core-shell model and the misestimate inherent to the lack of polarizability in the rigid-ion model corrected.

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Threshold displacement energy in yttria‐stabilized zirconia

Costantini

Beuneu

2007

Phys. Status Solidi (c)

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PACS 61.80. Fe, 61.82.Ms, 76.30.Mi We have studied the color center production in yttria-stabilized zirconia single crystals (i.e. ZrO 2 : Y with 9.5 mol% Y 2 O 3 ) with the (100) orientation, by electron irradiations at energies ranging between 1.0 and 2.5 MeV. Electron paramagnetic resonance (EPR) measurements show that three paramagnetic centers are stable at room-temperature: i) an F + -type center (singly ionized oxygen vacancy), ii) the so-called T-center (Zr 3+ in a trigonal oxygen environment), and iii) a hole center. The growth curves of F + -type centers at variable electron energy cannot be rescaled versus the absorbed dose. These data confirm that F + -type center production is primarily governed by elastic collision processes with a threshold electron energy about 1.0 MeV. This can be correlated to a threshold displacement energy either about 120 eV for the O-atoms in the collision cascades, or about 80 eV for the Zr-(or Y-) atoms. In contrast, the growth curves of T-centers at variable electron energy are rescaled versus the absorbed dose.

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Calculation of the threshold displacement energies in UO2 using ionic potentials

Cited by 66 publications

References 46 publications

Molecular dynamics study on planar clustering of xenon in UO2

Molecular dynamics study on planar clustering of xenon in UO2

Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations

Threshold displacement energy in yttria‐stabilized zirconia

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