Thermal diffusivity and conductivity of thorium- uranium mixed oxides

Saoudi, Mouna; Staicu, D.; Mouris, J.; Bergeron, A.; Hamilton, H.; Naji, Mohamed; Freis, Daniel; Cologna, Marco

doi:10.1016/j.jnucmat.2018.01.014

Cited by 31 publications

(8 citation statements)

References 24 publications

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“…Thermal conductivity results for UO 2 based on EMD calculations are plotted in Figure 10 along with experimental [28][29][30][31] and theoretical data for NEMD simulations reported by Cooper et al [10]. As expected, our results and those of Cooper et al agree closely, within a 10% error margin, since we used the same potential as Cooper et al, for our simulations.…”

Section: Resultssupporting

confidence: 76%

“…ThO 2 TC simulation compared with CNL 2017 [31], Basak U [6] and Kingery [32] We compare pure ThO 2 thermal conductivities calculated from the EMD using the G-K method with the experimental values as shown in Figure 11. We have selected Kingery et al's [32], Basak's U [6], and CNL's 2017 [31] experimental data for our comparisons. All the experimental data are within 10% accuracy for the temperature range between 500°C and 2000°C.…”

Section: Resultsmentioning

confidence: 99%

“…It has been reported in the literature [1,10,20,35] that the Cooper et al [10] set of FIGURE 11. Thermal conductivity for pure ThO 2 compared with Basak U [6], CNL 2017 [31], and Kingery [32] experimental data with NEMD simulation [10].…”

Section: Discussionmentioning

confidence: 99%

“…FIGURE 10. Thermal conductivity for pure UO 2 compared with AECL-1967 [28], Ronchi's [29], Bates [30,31] experimental data with NEMD simulation [10].…”

Section: Discussionmentioning

confidence: 99%

“…UO 2 computational results were compared with 3 different experimental data (CNL 2017 [31], Bates [30], and Ronchi [29]). Bate's [30] data for lower temperature (<1000 K) is within 15% accuracy with our simulation.…”

Section: Discussionmentioning

confidence: 99%

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Equilibrium Molecular Dynamics Calculations of Thermal Conductivity: A “How-To” for the Beginners

et al. 2020

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The ready availability of codes such as LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) for molecular dynamics simulations has opened up the realm of atomistic modelling to novice code users with an interest in computational materials modelling but who lack the appropriate theoretical or computational background. As such, there is significant risk of the “user effect” having a negative impact on the quality of results obtained using such codes. Here, we present a “how-to” procedure for equilibrium molecular dynamics-based nuclear fuel thermal conductivity calculations using the Green–Kubo method with an interatomic potential developed by Cooper et al. [ 1 ]. The various steps of the simulation are identified and explained, along with criteria to assess the quality of the intermediate and final results, discussion of some problems that can arise during a simulation, and some inherent limitations of the method. Calculated thermal conductivities for UO2 and ThO2 will be compared with the available experimental data and also with similar thermal conductivity calculations using nonequilibrium molecular dynamics, reported in the open literature.

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Section: Resultssupporting

confidence: 76%

Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

“…FIGURE 10. Thermal conductivity for pure UO 2 compared with AECL-1967 [28], Ronchi's [29], Bates [30,31] experimental data with NEMD simulation [10].…”

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

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