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DOE OSTI2024

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO 2

This work presents the first-principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an iterative solution of the Pierels-Boltzmann transport equation. We have used the non perturbative Green’s function methodology to compute the phonon- point defect scattering rates that consider the local distortion around the point defect, including the mass difference changes, interatomic force constants, and structural relaxation near the point defects. The point defects considered in this work include the vacancy of thorium ($V$ $TH$ ) and oxygen ($V$ $O$ ), substitutions of helium ($He$ $Th$ ), krypton ($Kr$ $Th$ ), zirconium ($Zr$ $Th$ ), iodine ($I$ $Th$ ) and xenon ($Xe$ $Th$ ) in the thorium site, and the three different configurations of the Schottky defects. The results of the phonon-defect scattering rate reveal that, among all the considered intrinsic defects, the thorium vacancy and helium substitution in the thorium site scatter the phonon most due to the substantial changes in the force constant and structural distortions. The scattering of phonons due to the substitutional defects unveils that the zirconium atom scatters phonons the least, followed by xenon, iodine, krypton, and helium. This is contrary to the intuition that the scattering strength follows $He$ $Th$ > $Kr$ $Th$ > $Zr$ $Th$ > $I$ $Th$ > $Xe$ $Th$ based on the mass difference. This striking difference in the zirconium phonon scattering is due to the local chemical environment changes. Zirconium is an electropositive element with valency similar to thorium and, therefore, can bond with the oxygen atoms, thus creating less force constant variance compared to iodine, an electronegative element noble gas helium, xenon, and krypton. In conclusion, these results can serve as the benchmark for the analytical models and help the engineering-scale modeling effort for nuclear design.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Concept of Operations for Advanced Reactor Spent Nuclear Fuel Management

This presentation presents a preliminary description of a concept of operations to incorporate advanced-reactor spent nuclear fuel (SNF) into an integrated waste-management system (IWMS). The evaluation includes SNF from four advanced-reactor concepts with the following fuel types: (1) small modular reactors using oxide fuels, (2) tristructural-isotropic (TRISO) fuels, (3) metallic fuels, and (4) fuel salts. To provide context for the proposed concept of operations for advanced reactors, a comparison is made with traditional light-water reactors (LWRs) to identify potential gaps in the IWMS. The technical differences between advanced reactors and LWRs are assessed to determine the feasibility of managing advanced-reactor waste streams using existing operations and technology. This presentation emphasizes fuel types from Advanced Reactor Demonstration Program reactors: Xe 100, which uses TRISO fuel and Natrium, with its metallic fuels while also analyzing management options for molten-salt reactors and advanced light-water reactors (ALWRs). Understanding the storage, transportation, and disposal requirements of SNF is dependent on both the quantity and characteristics of the SNF generated by nuclear reactors. This presentation provides a high level overview, comparing the anticipated concept of operations for different SNFs from advanced reactors. The IWMS includes at-reactor storage, transportation, potential off-site storage, potential treatment, and disposition. To assess the potential effect of advanced-reactor concept of operations on the IWMS, estimates were made for fuel characteristics that contribute to storage, transportation, disposal, and possible treatment of advanced-reactor SNF. These include canister heat load, dose rates, and criticality-control limits, which are important for determining the condition and configuration of the advanced reactor SNF. At-reactor storage of LWR SNF traditionally involves a spent-fuel pool (SFP) before transfer to an independent spent-fuel storage installation. However, some advanced-reactor concepts, particularly those using TRISO and salt fuels, do not anticipate the use of an SFP. This difference in at-reactor storage could impact the IWMS. Additionally, transportation of advanced-reactor SNF may include additional processes tied to potential off gassing, and transportation of microreactor SNF may occur within the reactor vessel. Some advanced-reactor SNF could also undergo treatment to meet requirements of an acceptable waste form for disposition, and the treatment location will be a major contributor to efficiently performing IWMS responsibilities. Moreover, the quantity of SNF generated is an important consideration for IWMS because it could affect the size of the transportation fleet and potential off-site storage requirements. Additionally, volume and heat load are the primary drivers for SNF disposition. This presentation compares potential packaging options for advanced reactor SNF with traditional LWR packaging to provide a high-level comparison for the needs of the IWMS for advanced-reactor SNF.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Neutrinoless double beta decay rates in the presence of light sterile neutrinos

We investigate neutrinoless double-beta decay (0νββ) in minimal extensions of the Standard Model of particle physics where gauge-singlet right-handed neutrinos give rise to Dirac and Majorana neutrino mass terms. We argue that the standard treatment of these scenarios, based on mass-dependent nuclear matrix elements, is missing important contributions to the 0νββ amplitude. First, new effects arise from the exchange of neutrinos with very small (ultrasoft) momenta, for which we compute the associated nuclear matrix elements for the decays of 76 Ge and 136 Xe. These contributions can dominate the 0νββ rate in cases with light sterile neutrinos. The ultrasoft terms are also relevant in the more standard scenario of just three light Majorana neutrinos where they lead to a 10% reduction of the total 0νββ amplitude. Secondly, we highlight the importance of short-range terms associated with medium-heavy sterile neutrinos and provide explicit formulae that can be used in phenomenological analyses. As examples we discuss impact of these new effects in several explicit scenarios, including a realistic 3 + 2 model with two right-handed gauge-singlet neutrinos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Materials Data on K4XeO15 by Materials Project

XeK4O15 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Xe is bonded in a distorted bent 150 degrees geometry to two K atoms. There are one shorter (3.54 Å) and one longer (3.67 Å) Xe–K bond lengths. There are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to one Xe and six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.10 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.17 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to one Xe and six O atoms. There are a spread of K–O bond distances ranging from 2.66–3.13 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one K and two O atoms. There is one shorter (1.35 Å) and one longer (1.39 Å) O–O bond length. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.27 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.28 Å. In the eighth O site, O is bonded in a distorted see-saw-like geometry to three K and one O atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.27 Å. In the eleventh O site, O is bonded in an L-shaped geometry to one K and one O atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and one O atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Highly deformed band structures due to core excitations in 123 Xe

High-spin states in 123 Xe were populated in the 80 Se( 48 Ca, 5n) 123 Xe reaction at a beam energy of 207 MeV. γ-ray coincidence events were recorded with the Gammasphere spectrometer. Four new high-spin bands have been discovered in this nucleus. The bands are compared with those calculated within the framework of cranked Nilsson-Strutinsky and cranked Nilsson-Strutinsky-Bogoliubov models. Furthermore, it is concluded that the configurations of the bands involve two-proton excitations across the Z = 50 as well as excitation of neutrons across the N = 82 shell gaps resulting in a large deformation, ε 2 ≈ 0.30 and γ ≈ 5°.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Unveiling Swift Heavy Ion Track Morphology in Sr-Based High-Entropy Perovskites

The incorporation of multiple cations on a single lattice site in the high-entropy oxides is considered the key driving factor for modifying the known atomic-level response to energetic ion irradiation due to the presence of structural disorder; however, these effects are not well-understood yet. In this work, we present atomic-level insight into irradiation-induced nanoscale phase transformations in a perovskite-structured high-entropy oxide, Sr(Zr 0.2 Sn 0.2 Ti 0.2 Hf 0.2 Nb 0.2 )O 3 (Sr(HE)O 3 ), subjected to 774 MeV swift Xe heavy ions, where damage is dominated by inelastic ion−lattice interactions. While these ions generally are known to create nanoscale disordered channels, “ion tracks”, along the penetration direction in the material, this study shows the formation of discontinuous and partially recrystallized ion tracks in Sr(HE)O 3 . Compared to SrTiO 3 irradiated under identical energy loss conditions, the ion tracks in Sr(HE)O 3 exhibit significantly reduced diameters and a markedly different interfacial structure. Notably, the crystalline−amorphous interface in Sr(HE)O 3 shows minimal lattice distortion, confined to approximately 2−3 monolayers, in contrast to the extended disordered shell commonly observed in SrTiO 3 . Using in situ atomic-resolution electron microscopy, we further demonstrate that the amorphous/disordered regions within Sr(HE)O 3 ion tracks remain highly stable under electron irradiation, whereas tracks in SrTiO 3 readily recrystallize. This enhanced stability is attributed to the dominance of structural and chemical complexity arising from multiple B-site cations, which suppress defect migration and templated recrystallization driven by electronic excitations and local heating. Overall, this study highlights how high-entropy oxide chemistry fundamentally reshapes irradiation damage evolution, offering insights into defect formation and phase stability under extreme conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Binding of noble gas atoms by superhalogens

Because of their closed shells, noble gas (Ng) atoms (Ng = Ne, Ar, Kr, and Xe) seldom take part in chemical reactions, yet finding such mechanisms not only is of scientific interest but also has practical significance. Following a recent work by Mayer et al. [Proc. Natl. Acad. Sci. U. S. A. 116, 8167–8172 (2019)] on the room temperature binding of Ar to a superelectrophilic boron site embedded in a negative ion complex, B 12 (CN) 11 - , we have systematically studied the effect of cluster size and terminal ligands on the interaction of Ng by focusing on B 12 X 11 (Ng) (X = H, CN, and BO) and B 12 X 10 (Ng) 2 (X = CN and BO) whose stabilities are governed by the Wade–Mingos rule and on C 5 BX 5 (Ng) (X = H, F, and CN) and C 4 B 2 (CN) 4 (Ng) 2 whose stabilities are governed by the Huckel’s aromaticity rule. Our conclusion, based on density functional theory, is that both the cluster size and the terminal ligands matter—the interaction between the cluster and the Ng atoms becomes stronger with increasing cluster size and the electron affinity of the terminal ligands. Our studies also led to a counter-intuitive finding—removing multiple terminal ligands can enable electrophilic centers to bind multiple Ng atoms simultaneously without compromising their binding strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Synchrotron micro-computed tomography analysis of neutron-irradiated U-Mo fuel

The three-dimensional (3D) microstructure of neutron-irradiated uranium-10 wt.% molybdenum (U-10Mo) fuel with a burn-up of 9.8 × 10 21 fissions/cm 3 was characterized using a novel, multi-modal synchrotron micro-computed tomography approach combining propagation-based phase-contrast enhanced and absorption contrast techniques. The porosity development, porosity interconnectedness, swelling, composition, local thickness of the zirconium (Zr) diffusion barrier, and the influence of the fuel–cladding interaction on the local composition and pore morphology, were uniquely determined in 3D. Two cuboids were produced using a focused ion beam-scanning electron microscope at the Zr diffusion barrier–fuel interface and in the bulk fuel. The bulk fuel sample swelled by 53.3 [+9.7/−3.1]%, while the fuel near the Zr–fuel interface swelled by 63.3 [+14.7/−7.2]%. The average local thickness of the Zr diffusion barrier decreased by 53 %, compared to the expected pre-irradiated thickness. Four pore morphology regions were identified initiating parallel to the fuel–Zr interaction region: (1) an interaction layer of suppressed porosity, (2) a layer of elongated and interconnected porosity, (3) a transition zone of low porosity, and (4) a layer of unoriented porosity representative of the bulk fuel behavior. The increase in porosity near the diffusion barrier corresponded to a higher U concentration compared to that in the bulk fuel. The interconnected porosity in the fuel near the diffusion barrier was extensive and oriented parallel to the diffusion barrier, while the bulk fuel had more compact and isolated pore networks. The interaction layer, despite having suppressed porosity, was nearly 100 wt.% U. Porosity suppression at the diffusion barrier corresponds to the expected reduction in radiation-driven diffusion of Xe at the interface despite the anticipated increase in fission product nucleation originating from a higher U concentration. In conclusion, the novel 3D insights of the porosity, swelling, and compositional variations characterized herein can improve the fidelity of fuel performance codes for proliferation-resistant fuels for research and test reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Materials Data on ZnSb2(XeF4)6 by Materials Project

Zn(XeF2)6(SbF6)2 is Fluorite structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six SbF6 clusters and three Zn(XeF2)6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In each Zn(XeF2)6 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Xe–F bond lengths. Zn is bonded in an octahedral geometry to six equivalent F atoms. All Zn–F bond lengths are 2.05 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Xe and one Zn atom.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Exploring nuclear structure with multiparticle azimuthal correlations at the LHC

Details of the nuclear structure of Xe, such as the quadrupole deformation and the nuclear diffuseness, are studied by extensive measurements of anisotropic-flow-related observables in Xe–Xe collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.44 TeV with the ALICE detector at the LHC. The results are compared with those from Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV for a baseline, given that the 208 Pb nucleus exhibits a very weak deformation. Furthermore, comprehensive comparisons are performed with a state-of-the-art hybrid model using IP-Glasma+MUSIC+UrQMD. It is found that among various IP-Glasma+MUSIC+UrQMD calculations with different values of nuclear parameters, the one using a nuclear diffuseness parameter of α 0 = 0.492 and a nuclear quadrupole deformation parameter of β 2 = 0.207 provides a better description of the presented flow measurements. These studies represent the first systematic exploration of nuclear structure at TeV energies, utilizing a comprehensive set of anisotropic flow observables. The measurements serve as a critical experimental benchmark for rigorously testing the interplay between nuclear structure inputs and heavy-ion theoretical models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Measurement of charge and light yields for 127 Xe L -shell electron captures in liquid xenon

Dark matter searches using dual-phase xenon time-projection chambers (LXe-TPCs) rely on their ability to reject background electron recoils (ERs) while searching for signal-like nuclear recoils (NRs). ER response is typically calibrated using β -decay sources, such as tritium, but these calibrations do not characterize events accompanied by an atomic vacancy, as in solar neutrino scatters off inner-shell electrons. Such events lead to emission of x rays and Auger electrons, resulting in higher electron-ion recombination and thus a more NR-like response than inferred from β -decay calibration. We present a cross-calibration of tritium β -decays and Xe 127 electron-capture decays (which produce inner-shell vacancies) in a small-scale LXe-TPC and give the most precise measurements to date of light and charge yields for the Xe 127 L -shell electron-capture in liquid xenon. We observe a 6.9 σ ( 9.2 σ ) discrepancy in the L -shell capture response relative to tritium β decays, measured at a drift field of 363 ± 14 V / cm ( 258 ± 13 V / cm ), when compared to simulations tuned to reproduce the correct β -decay response. In dark matter searches, use of a background model that neglects this effect leads to overcoverage (higher limits) for background-only multi-kiloton-year exposures, but at a level much less than the 1 - σ experiment-to-experiment variation of the 90% C.L. upper limit on the interaction rate of a 50 GeV / c 2 dark matter particle.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

New results from the CUORE experiment

We report that the Cryogenic Underground Observatory for Rare Events (CUORE) is the first bolometric experiment searching for neutrino-less double-beta (0vββ) decay that has been able to reach the one-ton scale. The detector, located at the Laboratori Nazionali del Gran Sasso in Italy, consists of an array of 988 TeO 2 crystals arranged in a compact cylindrical structure of 19 towers. Following the completion of the detector construction in August 2016, CUORE began its first physics data run in 2017 at a base temperature of about 10 mK. Following multiple optimization campaigns in 2018, CUORE is currently in stable operating mode. In 2019, CUORE released its second result of the search for 0vββ corresponding to a TeO 2 exposure of 372.5 kg∙yr and a median exclusion sensitivity to a 130 Te 0vββ decay half-life of 1.7 ∙ 10 25 yr. We find no evidence for 0vββ decay and set a 90% C.I. Bayesian lower limit of 3.2 ∙ 10 25 yr on the 130 Te 0vββ decay half-life. We present the current status of CUORE’s search for 0vββ. We give an update of the CUORE background model and the measurement of the 130 Te two neutrino double-beta (2vββ) decay half-life. Eventually, we show the preliminary results on half-life limits from the analysis of 130 Te 0vββ and 2vββ decay to the first 0 + excited state of 130 Xe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Prospects for Surrogate Neutron Capture Measurements with Radioactive Ion Beams and GODDESS

Neutron capture reactions are responsible for the synthesis of almost all of the elements heavier than iron through the slow s-process, that proceeds close to the line of stability, and the rapid r-process, with very neutron-rich waiting points. Uncertainties in (n,γ) rates in neutron rich nuclei, especially near closed neu- tron shells, can have significant impact [1] on the predictions of final abundances for different astrophysical scenarios for the r process. Understanding (n,γ) rates on neutron-rich fission fragments is also important for nuclear forensics and stockpile stewardship science. Ratkiewicz et al. [2 and references therein] has recently demonstrated that the (d,pγ) reaction is a valid surrogate for (n,γ), where the formation of the compound nucleus from the breakup of the deuteron has been calculated in a reaction model and the subsequent measured gamma-decay probabilities are reproduced with standard level density and strength functions in a Bayesian approach. In parallel to the surrogate validation efforts, we have demonstrated that the (d,pγ) reaction can be measured in inverse kinematics with Gammasphere ORRUBA: Dual Detectors for Experimental Structure Studies (GODDESS) [3] where the Gammasphere array of Compton-suppressed HPGe detectors is coupled to the Oak Ridge Rutgers University Barrel Array of position-sensitive silicon strip detectors. During the commissioning campaign we measured the (d,pγ) reaction with 134 Xe and 95 Mo beams, the latter to demonstrate the surrogate method in inverse kinematics. The present talk will present preliminary results from this campaign including γ-decay probabilities and prospects for surrogate (n,γ) measurements with 143 Ba fission-fragment beams.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Measurement of Argon-37 Background Concentrations in the Atmosphere

Radioisotopes of noble gases, primarily xenon and argon, are important indicators of underground nuclear explosions. The Comprehensive Nuclear-Test-Ban Treaty (CTBT) includes monitoring capabilities to identify potential nuclear explosions conducted in violation of the CTBT. This monitoring currently focuses on measurement of the xenon isotopes 133 Xe, 135 Xe, 131 mXe and 133 mXe. However, it is predicted that within 100 days of an underground nuclear explosion (UNE) 37 Ar would be released to the atmosphere at higher concentrations than xenon isotopes (Haas et al. 2010). Therefore, inclusion of 37 Ar measurement capabilities at atmospheric International Monitoring System (IMS) stations could improve the capability to detect a nuclear explosion. At an IMS station, it could be difficult to determine what constitutes an elevated concentration as a result of an UNE without first understanding the expected range of background concentrations. This work describes our analysis of atmospheric samples for 37 Ar to evaluate the range of background concentrations. The range of 37 Ar concentrations measured in atmospheric air samples was relatively narrow ranging between less than 1 mBq/m 3 to greater than 2 mBq/m 3 . The average atmospheric concentration of all samples was 0.98 mBq/m 3 , with a standard deviation of 0.5 mBq/m 3 . This is consistent with previous published results. The results presented here demonstrate the capability to detect background concentrations of 37 Ar in atmospheric air.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2025

Equipment List Comparing Balance of Plant Containing a Heat Pump against a Reference Electricity Generating Plant

Approximately two-thirds of U.S. energy consumption in the industrial and transportation sectors relies on fossil fuels. These sectors require high-quality heat, i.e., thermal energy at very high temperatures, for molecular transformation processes. The Integrated Energy Systems (IES) program aims to assess the economic potential of utilizing nuclear-grade heat from Advanced Reactors (ARs) to meet the high-quality heat demands. By having industrial processes (IPs) supplied with nuclear-generated heat, manufacturers could benefit from more stable and potentially lower energy costs, reducing reliance on volatile fossil fuel markets. The main outcome of the FY24 research was the thermodynamic assessment and gap analysis of steam generation for IP applications. The study completed in June 2024 demonstrated that the required steam temperatures could be achieved by integrating a heat pump into an AR power plant. After identifying the thermal demands of target IPs, multiple balance of plant configurations for the Xe-100 reactor by X-energy, incorporating a heat pump, were analyzed. Their technical feasibilities were assessed, including the design of suitable axial compressors for these applications. Comparative performance analysis showed that thermal efficiency alone is insufficient to evaluate system suitability. To address this, a new indicator (heat factor) was introduced in the report released in September 2024 to quantify the low-quality thermal power needed to produce one unit of high-quality heat for the IP. Results showed that integrating heat pumps into Rankine cycles enables higher steam temperatures, though at the expense of increased thermal energy input. This report builds upon and completes the foundational work previously undertaken. It focuses on the design of two Balance of Plant (BOP) configurations, both based on Rankine energy conversion cycles: “Case 1”, which involves electricity generation only, and “Case 2”, which combines electricity and high-temperature heat generation for industrial use. For each configuration, a comprehensive equipment list was developed, detailing all major components such as turbines, compressors, heat exchangers, pumps, and control systems. These lists will serve as the basis for future comparative cost analyses, with the goal of assessing the number and type of components required to integrate a heat pump into the Rankine cycle and to establish a heat transport system capable of delivering thermal energy from the nuclear plant to an industrial facility. Using the constitutive equations presented in the June 2024 milestone, the operating conditions of all BOP components for both “Case 1” and “Case 2” were evaluated. These parameters—such as temperature, pressure, mass flow rate, and steam quality—served as the basis for calculating the associated thermal and mechanical power flows. The net power required from the heat pump to raise the steam temperature to the target level was also determined. The thermodynamic performance of the configuration was then assessed using the heat factor metric. The key outcome of this analysis is a comparative table that presents the equipment that was used in the “Case 1” and “Case 2” configurations. This study offers a preliminary comparison of the two designs, providing insight into the impact of integrating a heat pump in terms of component requirements and thermal efficiency. This equipment list, together with the evaluated operating conditions, also serves as a foundation for the economic analyses scheduled for the current fiscal year.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Mesoscale Modeling of the Effects of Accelerated Burnup on UO2 Microstructural Evolution

Accelerating the nuclear fuel qualification process will rely on some combination of advanced modeling and simulation techniques with accelerated irradiation testing and separate effects experiments to enable the development of new fuel concepts in a shorter time frame. One of the key challenges to successfully leveraging accelerated irradiation tests will be understanding the artifacts that may be introduced with accelerated accumulation of dose and/or burnup. This work presents phase field (MARMOT) simulations of the evolution of representative 2D UO2 microstructures up to 40 MWd/kgU. Simulations were performed under both commercial light water reactor fuel conditions as well as those that would be expected for highly accelerated (~10x) burnup conditions similar to those used in the MiniFuel irradiations in Oak Ridge National Laboratory’s High Flux Isotope Reactor. The phase field model was coupled with a discrete nucleation algorithm to model re- structuring at high burnup. The effect of the different fission rates in both microstructures was investigated at two temperatures: 650?C and 800?C. The lower temperature simulations both showed an onset of restructuring at nearly 60 MWd/kgU. More extensive restructuring was obtained in the MiniFuel microstructure compared with that of the PWR fuel. At 800?C, no restructuring was obtained as a result of the thermally activated diffusion of Xe atoms and U vacancies to fission gas bubbles, which reduces the nucleation driving force. These results highlight the importance of using modeling and simulation tools to inform the environmental conditions during targeted accelerated irradiation tests to extract the most useful fuel performance data.

accelerated fuel qualification, Phase Field, Restr↗

DOE OSTI2024

Radiation induced non-linear oscillations in ITER baseline scenario plasmas in DIII-D

Abstract This work shows how the radiation brought about by metals or metal-equivalent radiators such as Kr and Xe produces non-linear dynamics on otherwise stationary β N flattops of DIII-D ITER Baseline Scenario demonstration discharges. The Kr and Xe gases are used to reproduce the radiative loss rates of W in present machines that operate at core temperatures much lower than the expected ITER temperature. Experiments on DIII-D with injection of Kr and Xe, as well as with sources of intrinsic metals reach the range of radiated fraction values expected in the ITER core and experience slow oscillations in temperature and radiated power. In many cases of high radiated fraction, the core temperature decreases enough for the safety factor profile to rise above the 1/1 rational surface, naturally eliminating sawteeth and occasionally producing a persistent helical core. The oscillations can be reproduced by a modified Lotka–Volterra system for temperature and radiated fraction if diffusion and noise are included, which indicates that the interplay between temperature and radiation can be the main cause of the cyclic nature of the system. A new physics based model which includes equations for temperature, density and input power can also reproduce the oscillations observed in the experiments. The present results suggest that the non-linearity of the system can be increased by the inclusion of the inherently non-linear alpha heating term, which is proportional to ∼ n e 2 T i 2 , and obtains oscillations in the model when added to an otherwise more stationary system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Molten Salt Reactor Experiment Simulation using Shift/Griffin

The Department of Energy (DOE)’s NEAMS focuses its efforts on the development of advanced modeling and simulation (M&S) tools for light-water reactors (LWRs) and non–LWRs (i.e., molten salt reactors, high-temperature gas reactors, microreactors, and fast reactors). In the previous fiscal year, the Multiphysics Applications Driver Technical Area funded molten salt reactor (MSR) M&S at Oak Ridge National Laboratory (ORNL) to generate multigroup macroscopic cross sections with Shift for a MSRE 2D lattice model in Griffin. In addition, Shift’s capability to calculate gamma dose rates from activated components in the primary exchangers in a molten salt breeder reactor was also demonstrated. In fiscal year 2023, ORNL generated multigroup macroscopic cross sections using Shift for a 3D MSRE core model. MSRE depletion calculations using Griffin were also demonstrated in this fiscal year. For the depletion calculation, one-group microscopic cross sections for the 3D MSRE core were generated using Shift, and the decay transmutation library from ORIGEN was converted to an ISOXML file, which is required as input in Griffin. Several Monte Carlo codes, such as OpenMC and Serpent, were also used to benchmark and supplement multigroup cross sections generated by Shift. Multigroup libraries were generated with 8 and 20 group structures, and the study found the 8-group structure to be more accurate when comparing Griffin results to continuous energy (CE) Monte Carlo results. The average flux from CE Shift calculations is up to ~6% higher than the CE Serpent calculations because of different values applied for the energy released per fission (κ values). The average flux in the fuel salt calculated by Griffin using cross sections generated with Shift agrees well with the reference CE Shift solution; the same is valid for the corresponding Serpent results. The maximum relative error is ~6% and ~2% compared to the CE Shift and Serpent reference solutions, respectively. Meanwhile, the average flux calculated by Griffin in the graphite moderator shows a higher difference in the thermal range when compared to both reference Monte Carlo solutions; this result suggests a need for improvement in cross section generation for the graphite moderator in the thermal range in both Monte Carlo codes. Griffin depletion calculations using cross sections from Shift and Serpent were performed and compared against ORIGEN calculations, and the nuclide densities calculated by Griffin were found to be generally in agreement with those of ORIGEN. Because a different approach was taken to calculate the energy released per fission ( κ values) in Shift and Serpent, a difference in nuclide densities from differences in the average flux was observed between Griffin using Serpent and Shift cross sections. Griffin calculations with Shift cross sections produced higher average flux in the salt than with Serpent cross sections, leading to higher consumption of 235 U and higher production of 135 Xe. For time-dependent depletion calculations, cross sections were generated with Serpent, and Griffin’s results using these cross sections were compared to CE Serpent depletion results, demonstrating good agreement. The average difference in keff between Serpent and Griffin as a function of burnup is about 155 pcm. Similarly, good agreement with small differences up to ~0.5% was also noticed in the nuclide density of 235 U and 135 Xe. More details regarding the methodologies invoked to generate the cross section to make code-to-code comparisons are discussed further in this report. User feedback on Griffin and Shift capabilities that will enhance these calculations is provided in this report for future consideration. The work performed this fiscal year can be extended further for multiphysics coupling of Griffin-Pronghorn/SAM with Mole to study precursor flow and salt chemistry.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗