Phase and defect evolution in uranium-nitrogen-oxygen system under irradiation

He, Lingfeng; Khafizov, Marat; Jiang, Chao; Tyburska-Püschel, B.; Jaques, Brian J.; Xiu, Pengyuan; Xu, Peng; Meyer, M. K.; Sridharan, Kumar; Butt, Darryl P.; Gan, Jian

doi:10.1016/j.actamat.2021.116778

Cited by 23 publications

(23 citation statements)

References 83 publications

(109 reference statements)

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“…The 𝑆 @A rate constants depend on monomer diffusion coefficients and geometrical factors capturing atomic structure of defects. Expressions of these coefficients can be found in [328]. Figure 21 compares the predicted evolution of loop diameter and loop density in proton irradiated CeO2, ThO2 and UO2 [29,315,328] to experimental measurement.…”

Section: Simple Rate Theory Model Of Defect Evolutionmentioning

confidence: 98%

“…Expressions of these coefficients can be found in [328]. Figure 21 compares the predicted evolution of loop diameter and loop density in proton irradiated CeO2, ThO2 and UO2 [29,315,328] to experimental measurement. It can be seen that the loop growth rate and loop concentration are inversely correlated and are proportional to the mobility of cation interstitials in this system.…”

Section: Simple Rate Theory Model Of Defect Evolutionmentioning

confidence: 98%

“…The primary focus here will be key findings tied to ion beam irradiation studies. Ion beam irradiation has proven a flexible tool for the generation of defects found in real fuel [29,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328].…”

Section: Crystalline Defect Generation Evolution and Characterizationmentioning

confidence: 99%

“…However, for low dose proton irradiation at intermediate temperatures, void nucleation may be suppressed for kinetic reasons in some oxides, e.g., ThO2, and loop nucleation dominates due to the relatively higher mobility of interstitials. A rate theory for such a situation consists of a set of ordinary differential equations [328]:…”

Section: Simple Rate Theory Model Of Defect Evolutionmentioning

confidence: 99%

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Thermal Energy Transport in Oxide Nuclear Fuel

et al. 2021

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To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge due to both computational and experimental complexities. Here, we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO2), and one advanced fuel candidate material, thorium dioxide (ThO2). In both materials, 5Concluding Remarks .

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Section: Simple Rate Theory Model Of Defect Evolutionmentioning

confidence: 98%

Section: Simple Rate Theory Model Of Defect Evolutionmentioning

confidence: 98%

Section: Crystalline Defect Generation Evolution and Characterizationmentioning

confidence: 99%

Section: Simple Rate Theory Model Of Defect Evolutionmentioning

confidence: 99%

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Thermal Energy Transport in Oxide Nuclear Fuel

et al. 2021

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“…One particular application of interest to this study is understanding the impact of irradiation-induced defects on the thermal transport of nuclear fuels [12][13][14][15]. Another important aspect of EIPs is their utilization in estimating the defect formation and migration energies necessary for understanding the evolution of microstructures under bombardment by energetic particles [14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Improving empirical interatomic potentials for predicting thermophysical properties by using an irreducible derivatives approach: The case of thorium dioxide

Zhou¹,

Jiang²,

Xiao³

et al. 2022

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The accuracy of physical property predictions using classical molecular dynamics simulations is determined by the quality of the empirical interatomic potentials (EIPs). We introduce a training approach for EIPs, based on direct comparisons of the second-and third-order interatomic force constants (IFCs) between EIP and density functional theory (DFT) calculations. This work's unique aspect is the utilization of irreducible derivatives (IDs) of the total energy, which leverage on the symmetry of the crystalline structure and provide a minimal representation of the IFCs. Our approach is tailored toward accurate predictions of thermal conductivity, thus requiring knowledge of both harmonic and anharmonic IFCs by matching second-and third-order displacement derivatives, whereas second-order strain derivatives are needed for determining the elastic constants. We demonstrate this approach as an efficient and robust manner in which to train EIPs for predicting phonons and related properties, by optimizing parameters of an embedded-atom method potential for ThO2, which is used as a model system for fluorite oxides. Our ID-trained EIP provides thermophysical properties in great agreement with DFT, and outperforms previously widely utilized EIP for ThO2 in phonon dispersion and thermal conductivity calculations. It also provides reasonable estimates of thermal expansion and the formation energies of simple defects.

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