Results for “Negative thermal expansion” — Page 7

DOE OSTI2024

Electrode Elastic Modulus as the Dominant Factor in the Capping Effect in Ferroelectric Hafnium Zirconium Oxide Thin Films

The discovery of ferroelectricity in hafnia based thin films has catalyzed significant research focused on understanding the ferroelectric property origins and means to increase stability of the ferroelectric phase. Prior studies have revealed that biaxial tensile stress via an electrode “capping effect” is a suspected ferroelectric phase stabilization mechanism. This effect is commonly reported to stem from a coefficient of thermal expansion (CTE) incongruency between the hafnia and top electrode. Despite reported correlations between ferroelectric phase fraction and electrode CTE, the thick silicon substrate dominates the mechanics and CTE-related stresses, negating any dominant contribution from an electrode CTE mismatch toward the capping effect. In this work, these discrepancies are reconciled, and the origin of these differences deriving from electrode elastic modulus, not CTE, is demonstrated. Pt/M/TaN/Hf 0.5 Zr 0.5 O 2 /TaN/Si devices, where M is platinum, TaN, iridium, tungsten, and ruthenium, were fabricated. Sin 2 (ψ)-based X-ray diffraction measurements of biaxial stress in the HZO layer reveal a strong correlation between biaxial stress, remanent polarization, and electrode elastic modulus. Conversely, a low correlation exists between the electrode CTE, HZO biaxial stress, and remanent polarization. A higher elastic modulus enhances the resistance to electrode elastic deformation, which intensifies the capping effect during crystallization, and culminates in the tandem restriction of out-of-plane hafnia volume expansion and preferential orientation of the polar c-axis normal to the plane. These behaviors concomitantly increase the ferroelectric phase stability and polarization magnitude. This work provides electrode material selection guidelines toward the development of high-performing ferroelectric hafnia into microelectronic devices, such as nonvolatile memories.

36 MATERIALS SCIENCE↗

DOE OSTI2024

MARVEL Reactor Fuel Performance Report (Rev.2)

The Microreactor Applications Research Validation and EvaLuation (MARVEL) project is producing a high temperature liquid metal-cooled nuclear test bed at Idaho National Laboratory (INL) to ultimately improve the integration of microreactors to end-user applications. This ambitious effort seeks to design, authorize, construct, test, and operate the reactor within five years. In order to construct and operate the MARVEL reactor in a timely manner, the system will utilize materials and component designs which have already been used, qualified, or licensed from previous reactors. The MARVEL reactor will be located at the INL Transient Reactor Test (TREAT) facility in the north high-bay equipment pit and will use the existing 304 stainless steel-clad U-ZrH1.6 pin-type fuel system developed by General Atomics and purchased from TRIGA International. This fuel has been previously qualified under the United States Department of Energy’s (US DOE) Reduced Enrichment for Research and Test Reactors (RERTR) Program. Even though the regulator of the MARVEL reactor is the US DOE, the standards and overall approach recommended by the Nuclear Regulatory Commission is well-defined and utilized here. Following NUREG-1537 regulatory guidance, this report documents the authorization case for the MARVEL fuel system’s application to MARVEL and establishes stable and predictable fuel performance during the most thermophysically unfavorable conditions achievable in the MARVEL reactor. To that end, this report provides a comprehensive survey of the known thermophysical properties, performance, and quantitative relationships associated with the MARVEL reactor fuel element and uses this information to determine its mechanical integrity and risk of reaching unacceptable conditions during the most extreme accident scenarios predicted for the reactor using the most conservative assumptions available. The information contained herein is compiled from a combination of historical reports and peer reviewed scientific publication manuscripts. Known mechanisms under which the fuel is susceptible to failure are highlighted and compared to conditions that could exist in the MARVEL reactor during an unanticipated transient or accident scenario. The two scenarios considered for analysis in this report are (1) an unprotected loss of flow accident and (2) a hypothetical unprotected loss of coolant accident during the loss of flow accident. Preliminary 2D steady-state analyses herein indicate that both fuel-cladding chemical interactions and fuel-cladding mechanical interactions are negligible throughout the fuel’s operational cycle under both normal and high temperature accident scenario conditions. Although higher fidelity 3D time-dependent modeling and simulations are planned, the following may be concluded presently. The MARVEL fuel element maintains its geometric stability and structural integrity during the most extreme accident scenarios predicted for the MARVEL reactor. The hoop stress during the unprotected loss of flow accident reaches about -1.27 MPa; this negative stress indicates that it is compressive rather than tensile. The compressive stress is a result of the NaK pressure on the outside of the fuel element, caused by the restricted thermal expansion of the NaK coolant, exceeding the internal pressures generated inside of the fuel element. The hoop stress generated in the cladding during the unprotected loss of coolant accident reaches a maximum of about approximately 10 MPa, which is nearly an order of magnitude less than the predicted yield strength of the cladding under high-temperature accident scenario conditions. Calculations were compared with results from high performance computational simulations using BISON and are in very close agreement. A conservative MARVEL fuel meat peak temperature limit of 900 °C is recommended presently, which is about 180 °C higher than the peak fuel temperature predicted to occur during the most extreme accident. Based on the known properties and behavior of the MARVEL fuel element, the fuel successfully meets its design and safety requirements under normal and most extreme accident conditions with a large safety margin.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

MARVEL Reactor Fuel Performance Report

The Microreactor Applications Research Validation and EvaLuation (MARVEL) project is producing a high temperature liquid metal-cooled nuclear test bed at Idaho National Laboratory (INL) to ultimately improve the integration of microreactors to end-user applications. This ambitious effort seeks to design, authorize, construct, test, and operate the reactor within five years. In order to construct and operate the MARVEL reactor in a timely manner, the system will utilize materials and component designs which have already been used, qualified, or licensed from previous reactors. The MARVEL reactor will be located at the INL Transient Reactor Test (TREAT) facility in the north high-bay equipment pit and will use the existing 304 stainless steel-clad U-ZrH1.6 pin-type fuel system developed by General Atomics and purchased from TRIGA International. This fuel has been previously qualified under the United States Department of Energy’s (US DOE) Reduced Enrichment for Research and Test Reactors (RERTR) Program. Even though the regulator of the MARVEL reactor is the US DOE, the standards and overall approach recommended by the Nuclear Regulatory Commission is well-defined and utilized here. Following NUREG-1537 regulatory guidance, this report documents the authorization case for the MARVEL fuel system’s application to MARVEL and establishes stable and predictable fuel performance during the most thermophysically unfavorable conditions achievable in the MARVEL reactor. To that end, this report provides a comprehensive survey of the known thermophysical properties, performance, and quantitative relationships associated with the MARVEL reactor fuel element and uses this information to determine its mechanical integrity and risk of reaching unacceptable conditions during the most extreme accident scenarios predicted for the reactor using the most conservative assumptions available. The information contained herein is compiled from a combination of historical reports and peer reviewed scientific publication manuscripts. Known mechanisms under which the fuel is susceptible to failure are highlighted and compared to conditions that could exist in the MARVEL reactor during an unanticipated transient or accident scenario. The two scenarios considered for analysis in this report are (1) an unprotected loss of flow accident and (2) a hypothetical unprotected loss of coolant accident during the loss of flow accident. Preliminary 2D steady-state analyses herein indicate that both fuel-cladding chemical interactions and fuel-cladding mechanical interactions are negligible throughout the fuel’s operational cycle under both normal and high temperature accident scenario conditions. Although higher fidelity 3D time-dependent modeling and simulations are planned, the following may be concluded presently. The MARVEL fuel element maintains its geometric stability and structural integrity during the most extreme accident scenarios predicted for the MARVEL reactor. The hoop stress during the unprotected loss of flow accident reaches about -1.27 MPa; this negative stress indicates that it is compressive rather than tensile. The compressive stress is a result of the NaK pressure on the outside of the fuel element, caused by the restricted thermal expansion of the NaK coolant, exceeding the internal pressures generated inside of the fuel element. The hoop stress generated in the cladding during the unprotected loss of coolant accident reaches a maximum of about approximately 10 MPa, which is nearly an order of magnitude less than the predicted yield strength of the cladding under high-temperature accident scenario conditions. Calculations were compared with results from high performance computational simulations using BISON and are in very close agreement. A conservative MARVEL fuel meat peak temperature limit of 900 °C is recommended presently, which is about 180 °C higher than the peak fuel temperature predicted to occur during the most extreme accident. Based on the known properties and behavior of the MARVEL fuel element, the fuel successfully meets its design and safety requirements under normal and most extreme accident conditions with a large safety margin.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Temperature-Dependent Optical and Structural Properties of Chiral Two-Dimensional Hybrid Lead-Iodide Perovskites

Layered hybrid halide perovskites gain chirality via the incorporation of chiral organic cations in the spacer layer. These so-called chiral two-dimensional (2D) halide perovskites have attracted considerable interest recently for chiral optoelectronic, spintronic, and ferroelectric applications. However, the effect of temperature on these materials, especially how the structure changes with temperature and its impact on the chiral optoelectronic properties, remains an open question. Here, we study the effect of temperature change on chiral optoelectronic and structural properties through temperature-dependent circularly polarized photoluminescence (CPPL) microscopy and synchrotron powder X-ray diffraction as well as pair distribution function analysis to elucidate the intrinsic chiral optoelectronic and structural variations for R-, S-, and racemic-methylbenzylamine lead iodide. Here our results show that the temperature-induced band gap changes indicate a strong electron–phonon coupling compared to the thermal-induced lattice expansion in chiral 2D perovskites. From powder diffraction measurements, a monotonic lattice expansion is observed on heating with no structural phase transitions over 90–360 K detected for the three samples studied herein. Locally, a strongly anisotropic and even negative expansion in some components of the instantaneous Pb–I pair-distance distribution is suggestive of coupling between dynamical intralayer distortions and lattice expansion. This work provides insights into the fundamental understanding of the temperature effect on chiral optoelectronic and structural properties of chiral 2D perovskites, which can lead to new chiral materials design strategies for future chiral optoelectronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Dual modulation of the anion-driven thermodynamic properties of aqueous choline halide-based deep eutectic solvents

Deep eutectic solvents (DESs) are considered tunable solvents because their specific properties can be achieved based on the choice of components and their relative concentrations in a mixture. In this article, we investigate the influence of the variation in halide ions (F − , Cl − , Br − , I − ) of choline salts used on the thermodynamic and physicochemical properties of choline halide-based DESs. Our findings show that the density of choline halide-based DESs decreases nonlinearly with an increasing mole fraction of water, following a trend based on the size of the halides, with choline iodide showing the highest density. Temperature-dependent density data reveal that the thermal expansion coefficient decreases slightly with increasing water content, indicating a more stable volume at a higher mole fraction of water. The excess molar volume (V E ) of the DES mixtures exhibits complex behavior depending on the choline halide used, with both negative and positive V E values observed across different water mole fractions. These variations are linked to the hydrogen bonding interactions between the DES components and water molecules. In addition, viscosities decrease with increasing water content, suggesting the disruption of hydrogen bonding networks and enhanced mobility of the ions, which contributes to the observed increase in conductivity. The excess molar Gibbs energies, enthalpies, and entropies of activation have also been determined.

Choline halide↗

DOE OSTI2023

In Situ High-Temperature Raman Spectroscopy of UCl 3 : A Combined Experimental and Theoretical Study

Uranium trichloride (UCl 3 ) has received growing interest for its use in uranium-fueled molten salt reactors and in the pyrochemical processing of used fuel. In this paper, we report for the first time the experimentally determined Raman spectra of UCl 3 , at both ambient condition and in situ high temperatures up to 871 K. The frequencies of five of the Raman-active vibrational modes (v i ) of UCl 3 exhibit a negative temperature derivative ((∂ν i /∂T) P ) with increasing temperature. Here, this red-shift behavior is likely due to the elongation of U–Cl bonds. The average isobaric mode Grüneisen parameter (γ iP = 0.91 ± 0.02) of UCl 3 was determined through use of the coefficient of thermal expansion published in Vogel et al. (2021) and the (∂ νi /∂T) P values determined in this study. These results are in general agreement with those calculated here by density functional theory (DFT+U). Finally, a comparison of the ambient band positions of UCl 3 to those of isostructural lanthanide (La–Eu) and actinide chlorides (Am–Cf) has been made.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Pions in hot dense matter and their astrophysical implications

Here we study the role of pions in hot dense matter encountered in astrophysics. We find that strong interactions enhance the number density of negatively charged pions and that this enhancement can be calculated reliably for a relevant range of density and temperature by using the virial expansion. We assess the influence of pions and muons on the equation of state (EOS) and weak-interaction rates in hot dense matter. We find that thermal pions increase the proton fraction and soften the EOS. We also find that charged current weak reactions involving pions and muons $\bar{ν}_ μ + μ^– → π$ and $ν_μ + π^– → μ^–$ make an important contribution to the opacity of muon neutrinos. This could influence the dynamics of core-collapse supernovae and neutron-star mergers. Finally, we note that pion-nucleon reactions can alter the evolution of the proton fraction when weak interactions are not in equilibrium.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Dynamic Pressure Drag on Rising Buoyant Thermals in a Neutrally Stable Environment

Abstract This study examines dynamic pressure drag on rising dry buoyant thermals. A theoretical expression for drag coefficient C d as a function of several other nondimensional parameters governing thermal dynamics is derived based on combining the thermal momentum budget with the similarity theory of Scorer. Using values for these nondimensional parameters from previous studies, the theory suggests drag on thermals is small relative to that on solid spheres in laminar or turbulent flow. Two sets of numerical simulations of thermals in an unstratified, neutrally stable environment using an LES configuration of the Cloud Model 1 (CM1) are analyzed. One set has a relatively low effective Reynolds number R e and the other has an order-of-magnitude-higher R e ; these produce laminar and turbulent resolved-scale flows, respectively. Consistent with the theoretical C d , the magnitude of drag is small in all simulations. However, whereas the laminar thermals have C d ≈ 0.01, the turbulent thermals have weakly negative drag ( C d ≈ −0.1). This difference is explained by the laminar thermals having near vertical symmetry but the turbulent thermals exhibiting considerable vertical asymmetry of their azimuthally averaged flows. In the laminar thermals, buoyancy rapidly becomes concentrated around the main centers of rotation located along the horizontal central axis, leading to expansion of thermals via baroclinic vorticity generation but doing little to break vertical symmetry of the flow. Vertical asymmetry of the azimuthally averaged flow of turbulent thermals is attributed mainly to small-scale resolved eddies that are concentrated in the upper part of the thermals.

Meteorology & Atmospheric Sciences↗

DOE OSTI2021

Assessment of MOOSE-Based Tools for Calculating Radial Core Expansion

Radial core expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. An inherently safe reactor design takes advantage of negative reactivity feedback in accident scenarios by utilizing a core restraint system which produces a bowed shape that allows for radial expansion of the fuel regions. Detailed modeling and simulation of core radial expansion itself as well as subsequent reactivity feedback is a challenging task involving contact of many fuel assembly elements and physics feedback from neutronics, thermal hydraulics, and thermal mechanical response. A variety of physics codes have been developed to model aspects of radial core expansion but in general invoke geometrical or physics approximations. No code system currently exists which tightly and robustly couples these physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A high-fidelity code will also be used to benchmark existing lower fidelity, faster running models to understand their benefits, limitations, and range of applications. A code development path using MOOSE-based tools is proposed in order to leverage the detailed geometry capabilities and natural tight coupling and robustness of MOOSE-based applications for modeling this complex phenomena. While simulation of the full phenomenon involves several physics, an assessment has been initiated on the capabilities and readiness of the currently available Tensor Mechanics module within MOOSE for calculation of the structural mechanical responses which occur within the reactor core. This report focuses on modeling the force-deformation response which mimics the physics of a duct contact deformation, as well as differential thermal expansion which produces a thermal bowed shaped for the fuel assemblies in a core. Simple examples were initially performed such as simple supported beam bending under load. The complexity of examples was progressively increased to better mimic the duct behavior by including a differential thermal example and inclusion of hexagonal cross-sections in the geometry. Further assessment of the structural mechanical response simulation capability is still required for modeling duct contact interactions and irradiation creep and swelling. Companion thermal hydraulic and neutronics assessments will also be required; these activities are planned for future years. Finally, integration of the multiple physics components through MOOSE is required to predict the core radial expansion and subsequent feedback effects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

A New Analytical Expression for Estimating the Adiabatic Temperature Rise in Lithium-Ion Batteries During High-Power Pulses

A coupled, thermal-electrochemical model is used to explain why the Joule heating assumption (i.e., I 2 R) does not provide a good representation of the temperature rise during high power pulses in lithium-ion batteries, even in cases where the reversible heat generation can be neglected. The poor agreement occurs because the internal resistance changes during the pulse due to the opposing effects of mass transport in the electrolyte, which raises the resistance, and heat generation (temperature rise), which lowers the resistance. These insights are used to propose a new analytical expression for predicting the temperature rise during adiabatic pulses with limited experimental and physical data. The expression accounts for thermal effects using a Taylor series expansion of an Arrhenius-type equation. It accounts for transport effects using an approximate solution to the one-dimensional diffusion equation. The new expression is shown to accurately estimate the simulated, adiabatic temperature rise across a range of loadings (1 to 4 mAh cm -2 ) and C-rates (1C to 10C) for cells containing LiNi 0.5 Mn 0.3 Co 0.2 O 2 positive electrodes and graphite negative electrodes. In conclusion, it is also shown to accurately estimate the experimental, adiabatic temperature rise measured for cells with LiFePO 4 positive electrodes and mesocarbon negative electrodes with minimal changes to the fitted parameters.

25 ENERGY STORAGE↗

DOE OSTI2022

Defect redistribution along grain boundaries in SrTiO 3 by externally applied electric fields

During thermal annealing at 1425 °C nominal electric field strengths of 50 V/mm and 150 V/mm were applied along the grain boundary planes of a near 45° (100) twist grain boundary in SrTiO 3 . Electron microscopy characterization revealed interface expansions near the positive electrode around 0.8 nm for either field strength. While the interface width decreased to roughly 0.4 nm after annealing at 50 V/mm, the higher field strength caused decomposition of the boundary structure close to the negative electrode. Electron energy-loss and X-ray photoelectron spectroscopies demonstrated an increased degree of oxygen sublattice distortion at the negative electrode side, and enhanced concentrations of Ti 3+ and Ti 2+ compared to bulk for both single crystals and bicrystals annealed with an external electric field, respectively. Oxygen migration due to the applied electric field causes the observed alteration of grain boundary structures. At sufficiently high field strength the agglomeration of anion vacancies may lead to the decomposition of the grain boundary.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Technology Pathways Could Help Drive the U.S. West Coast Grid's Exposure to Hydrometeorological Uncertainty

Abstract Previous studies investigating deep decarbonization of bulk electric power systems and wholesale electricity markets have not sufficiently explored how future grid pathways could affect the grid's vulnerability to hydrometeorological uncertainty on multiple timescales. Here, we employ a grid operations model and a large synthetic weather ensemble to “stress test” a range of future grid pathways for the U.S. West Coast developed by ReEDS, a well‐known capacity planning model. Our results show that gradual changes in the underlying capacity mix from 2020 to 2050 can cause significant “re‐ranking” of weather years in terms of annual wholesale electricity prices (with “good” years becoming bad, and vice versa). Nonetheless, we find the highest and lowest ranking price years in terms of average electricity price remain mostly tied to extremes in hydropower availability (streamflow) and load (summer temperatures), with the strongest sensitivities related to drought. Seasonal dynamics seen today involving spring snowmelt and hot, dry summers remain well‐defined out to 2050. In California, future supply shortfalls in our model are concentrated in the evening and occur mostly during periods of high temperature anomalies in late summer months and in late winter; in the Pacific Northwest, supply shortfalls are much more strongly tied to negative streamflow anomalies. Under our more robust sampling of stationary hydrometeorological uncertainty, we also find that the ratio of dis‐patchable thermal (i.e., natural gas) capacity to wind and solar required to ensure grid reliability can differ significantly from values reported by ReEDS.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

US Nuclear Testing: Health Consequences and Policy Decisions

With the approval of President Franklin D. Roosevelt to begin the research on a nuclear bomb in 1941 to the last test conducted by the U.S. in 1992, the fifty-year history of the nuclear weapons testing program has been an expansive topic of research. The program's growth is credited to the race to build the first atomic weapon for war. The termination of the Soviet Union and many other factors, including concerns about the adverse health effects of radioactive fallout, influenced the decline of the need for the program. The discovery of the negative health effects caused by low-level radiation and the subsequent studies influenced sitting U.S. presidents in passing policies that significantly impacted the nuclear weapons testing program.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2024

Multiphysics Demonstration of Temperature-Driven Assembly Bowing in SFRs using MOOSE-Based Codes

Core bowing is an important passive safety mechanism in liquid metal cooled fast reactors. When the core restraint system is properly designed, temperature and flux gradients influence assemblies in the core to bow into less reactive configurations during accident scenarios, resulting in negative reactivity feedback. Prediction of core bowing involves complex interplay of radiation transport, impacts of fluid flow and heat transfer on duct temperature, and mechanical responses to the induced temperature and flux gradients. Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program [1], an integrated multiphysics approach is being developed to model the core bowing phenomena in liquid metal-cooled fast reactors with the Multiphysics Object Oriented Simulation Environment (MOOSE) [2]. In this methodology, the MOOSE-based reactor physics code Griffin [3] will solve the neutron transport equation and determine the power distribution. With the detailed power distribution from Griffin, the subchannel analysis codes MOOSE-Subchannel [4] and Pronghorn [5] are utilized to calculate the assembly temperature distribution. MOOSE’s Solid Mechanics [6] and Contact [7] Modules are leveraged to calculate the thermal expansion and duct bowing displacement with the duct wall temperature from thermal hydraulics calculation. In this work, an initial one-way coupling demonstration of the integrated multiphysics approach has been performed on a seven-assembly problem based on the sodium-cooled fast reactor ABR-1000 design [8]. The neutronics calculation with Griffin is not yet involved in the current simulation. MOOSE-Subchannel and Pronghorn evaluate fluid and solid temperature based on a fixed power distribution. In addition, one-way coupling is utilized in this coupled calculation, via Pronghorn passing the duct temperature data to the MOOSE Solid Mechanics calculation. An assessment of the Solid Mechanics module was performed in parallel to verify duct bowing behavior with duct-to-duct contact phenomenon [9]. The displacement from MOOSE Solid Mechanics is not yet transferred back and utilized in the Pronghorn and MOOSE-Subchannel calculation. This model will be available on the National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB) repository [10]. Future stages of this work will involve solving problems of increasing complexity as well as adding more physics (e.g. reactor physics) to the integrated workflow to reach the end goal of modeling the core bowing phenomenon with an integrated multiphysics workflow.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Chemical bonding, phase stability and magnetic property in Sm 2 Fe 17 X 3 (X=H, C, N): A first-principles perspective

As a promising alternative to Nd–Fe–B magnets, the critical rare earth free Sm 2 Fe 17 X 3 (X = C, N) exhibits potential for high-performance magnets. However, their poor phase stability remains a major obstacle to developing bulk magnets. We investigated the phase stability and intrinsic magnetic properties of Sm 2 Fe 17 X 3 (X = H, C, N) using first-principles calculations and chemical bond analysis. The formation energies are negative, while the decomposition energies are −1.53, 0.348, and −0.74 eV per formula unit for X = H, C, and N, respectively, which is responsible for the weak thermal stability. Our chemical bond analysis reveals that the bonding asymmetry between Sm–X and Fe–X interactions creates local structural distortions and degrades the phase stability of Sm 2 Fe 17 X 3 . The project Crystal Orbital Hamilton Population (-pCOHP) analysis indicates that the Sm–X bonding remains positive up to the Fermi level, indicating stable bonding interactions. Here, in contrast, the Fe–X bonding becomes negative near the Fermi level, signifying anti-bonding contributions that reduce structural stability. Interstitial atoms X expand the lattice and enhance Fe magnetic moments, but Fe–X bonding suppresses neighboring Fe moments. Electron transfer from Sm to X modifies the valence state of Sm and the crystal field at the site, contributing to enhanced magnetocrystalline anisotropy in Sm 2 Fe 17 X 3 . Among the interstitial elements, carbon and nitrogen—with their larger atomic radius and higher electronegativity—induce greater lattice expansion and form stronger bonds with neighboring Sm and Fe atoms compared to hydrogen. Consequently, Sm 2 Fe 17 X 3 (X = C and N) exhibits better phase stability and significant improvement in magnetic properties.

Chemical bonding↗

DOE OSTI2020

Review of Tools for Modeling Core Radial Expansion in Liquid Metal-Cooled Fast Reactors

Core radial expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. It is crucial from a safety standpoint to design a reactor with the proper core restraint system to guide expansion of the fuel assemblies into a formation that produces negative reactivity feedback in accident conditions. However, the modeling of core radial expansion and its associated reactivity feedback is extremely challenging. Liquid metal-cooled fast reactor designers (both industry and commercial) have pointed to improved modeling of core radial expansion as a key modeling challenge for these types of reactors. The Department of Energy Nuclear Energy Advanced Modeling and Simulation (DOE-NEAMS) program has an important role to play in helping to develop a robust, predictive tool for this phenomenon. A literature review has been performed to identify current simulation capabilities applicable to the prediction of core radial expansion in liquid metal-cooled fast reactors and the resultant reactivity feedback effects. An overview as well as a detailed description of the multi-physics phenomena underlying core radial expansion is given in the first two chapters. The objective of this report is to identify existing software that has been or could be applied to the core radial expansion problem, and then to identify possible paths to develop a robust, coupled Multiphysics tool for advanced analysis, in which all three physics (radiation transport, structural mechanics, thermal fluids) are taken into account considering feedback effects from each physics to the other. Several computer codes and workflows have been developed in the United States and abroad to perform individual aspects of radial expansion calculations or to perform loosely coupled analysis. No code system currently exists which tightly and robustly couples the neutronics, thermal hydraulics, and thermal mechanical physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A potential code development path forward using MOOSE-based tools is suggested in order to leverage the natural tight coupling and robustness of MOOSE-based applications. Additionally, potential gaps for modeling and common assumptions are listed which require further investigation to ensure accuracy for prediction of deformations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Giant Magnetostriction in Ferrimagnetic SmFe 5 As 3

Magnetostrictive materials are of interest not only from a fundamental perspective but also for their potential applications, spanning spintronics to energy harvesting. A new magnetostrictive material—SmFe 5 As 3 —reveals a complex interplay between magnetostriction, magnetic properties, and the crystal structure behavior. The ground state of SmFe 5 As 3 is ferrimagnetic, as evidenced by magnetic susceptibility data, band-structure calculations, and XANES measurements. At T m1 = 28 ± 4 K, part of the Fe sublattice reorients, transitioning into a ferromagnetic state. This is followed by an entrance into the paramagnetic state at T m2 = 76 ± 4 K. The effects observed in the magnetic measurements are accompanied by structural phase transitions. All three phases—below T m1 , between T m1 and T m2 , and above T m2 —are described by the same structural motif of the UCr 5 P 3 type (monoclinic space group P2 1 /m), differing only in the degree of deformation of the Fe–As framework. The new material exhibits giant magnetostriction of 2500 x 10 -6 . Dilatometry measurements on a SmFe 5 As 3 single crystal indicate strongly diverse behavior, exhibiting not only negative, but also zero, as well as positive thermo-elastic effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗