Thermophysical properties and oxygen transport in the (U ,Pu1−)O2 lattice

Cooper, M.W.D.; Murphy, Samuel T.; Rushton, Michael; Grimes, Robin W.

doi:10.1016/j.jnucmat.2015.03.024

Cited by 83 publications

(75 citation statements)

References 44 publications

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“…upon heating in the 300-4500 K range, with the reported experimental data by Fink et al [27][28] At this point it is important to note, the potential set used in this study for ThO2, UO2 and PuO2 efficiently reproduces experimentally reported elastic constants [36] and thermal properties [5,6,36,40,41]. Therefore, incorporation of many-body effects by EAM in conjunction with…”

Section: Figure 3(a) Shows the MD Calculated Change In Enthalpy (H(t)supporting

confidence: 78%

“…The most recent empirical potential form for ThO2, UO2 [35] and PuO2 [36] as well as their MOX [37] which is employed in this study, combines a pair-wise with a many body interaction term.…”

Section: Empirical Potentialmentioning

confidence: 99%

“…The upper limit cut-off distance for the interactions described in equations (4), (5) and (6) was set at 11.0 Å. Further details of the potential parameters have been published previously [35][36][37].…”

Section: Empirical Potentialmentioning

confidence: 99%

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Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

Ghosh

Kuganathan

Galvin

et al. 2016

Journal of Nuclear Materials

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The melting behaviors of pure ThO2, UO2 and PuO2 as well as (Th,U)O2 and (Th,Pu)O2 mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO2, UO2 and PuO2 using two-phase simulations, lie between 3650-3675 K, 3050-3075 K and 2800-2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO2, PuO2 as well as the ThO2 rich part of (Th,U)O2 and (Th,Pu)O2 MOX are also reported. The MD calculated MT of (Th,U)O2 and (Th,Pu)O2 MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom% of ThO2 in the phase diagram of (Th,Pu)O2 MOX.

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Section: Figure 3(a) Shows the MD Calculated Change In Enthalpy (H(t)supporting

confidence: 78%

Section: Empirical Potentialmentioning

confidence: 99%

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Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

Ghosh

Kuganathan

Galvin

et al. 2016

Journal of Nuclear Materials

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“…Recently, a many-body potential has been developed [3e5] that is capable of describing the temperature dependence of the UO 2 bulk modulus. Additionally, the parameter set accurately reproduced the elastic constants and thermal expansion of CeO 2 , ThO 2 , UO 2 , NpO 2 , PuO 2 [5], AmO 2 and CmO 2 . (Note that the PuO 2 parameters have been modified [5] since the original potential set to reproduce the melting point.)…”

Section: Introductionmentioning

confidence: 73%

“…Additionally, the parameter set accurately reproduced the elastic constants and thermal expansion of CeO 2 , ThO 2 , UO 2 , NpO 2 , PuO 2 [5], AmO 2 and CmO 2 . (Note that the PuO 2 parameters have been modified [5] since the original potential set to reproduce the melting point.) Through the later addition of mixed cationecation parameters it has become possible to examine solid solutions of actinide oxides [4].…”

Section: Introductionmentioning

confidence: 73%

Modelling the thermal conductivity of (U Th1−)O2 and (U Pu1−)O2

Cooper

Middleburgh

Grimes

2015

Journal of Nuclear Materials

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a b s t r a c tThe degradation of thermal conductivity due to the non-uniform cation lattice of (U x Th 1Àx )O 2 and (U x Pu 1Àx )O 2 solid solutions has been investigated by molecular dynamics, using the non-equilibrium method, from 300 to 2000 K. Degradation of thermal conductivity is predicted in (U x Th 1Àx )O 2 and (U x Pu 1Àx )O 2 as compositions deviate from the pure end members: UO 2 , PuO 2 and ThO 2 . The reduction in thermal conductivity is most apparent at low temperatures where phonon-defect scattering dominates over phononephonon interactions. The effect is greater for (U x Th 1Àx )O 2 than for (U x Pu 1Àx )O 2 due to the greater mismatch in cation size and mass. Parameters for analytical expressions have been developed that describe the predicted thermal conductivities over the full temperature and compositional ranges. These expressions may be used in higher level fuel performance codes.Published by Elsevier B.V.

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