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Machine learning in nuclear materials research

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes with associated transmutations, high temperature and temperature gradients, mechanical stresses, and corrosive coolants. They also have a wide range of microstructural and chemical makeups, resulting in multifaceted and often out-of-equilibrium interactions. Machine learning (ML) is increasingly being used to tackle these complex time-dependent interactions and aid researchers in developing models and making predictions, sometimes with better accuracy than traditional modeling that focuses on one or two parameters at a time. Conventional practices of acquiring new experimental data in nuclear materials research are often slow and expensive, limiting the opportunity for data-centric ML, but new methods are changing that paradigm. Here we review high-throughput computational and experimental data approaches, especially robotic experimentation and active learning that is based on Gaussian process and Bayesian optimization. We show ML examples in structural materials (e.g., reactor pressure vessel (RPV) alloys and radiation detecting scintillating materials) and highlight new techniques of high-throughput sample preparation and characterizations, and automated radiation/environmental exposures and real-time online diagnostics. Herein, this review suggests that ML models of material constitutive relations in plasticity, damage, and even electronic and optical responses to radiation are likely to become powerful tools as they develop. Finally, we speculate on how the recent trends of using natural language processing (NLP) to aid the collection and analysis of literature data, interpretable artificial intelligence (AI), and the use of streamlined scripting, database, workflow management, and cloud computing platforms that will soon make the utilization of ML techniques as commonplace as the spreadsheet curve-fitting practices of today.

36 MATERIALS SCIENCE↗

ForceFinder

SAND2025-11750O ForceFinder extends the Structural Dynamics Python Libraries (SDynPy) with comprehensive tools for inverse source estimation (ISE) tasks via frequency response function (FRF) matrix inversion. The software is designed for transfer path analysis and multiple-input/multiple-output (MIMO) vibration control problems. It allows users to estimate sources through various algorithms, from the basic Moore-Penrose pseudo-inverse to statistical learning methods such as Tikhonov regularization via an L-curve and elastic net regularization via an information criterion. ForceFinder uses an object-oriented framework, where all components of the ISE problem—such as FRFs, responses, and transformations—are stored in a "SourcePathReceiver" object. This software can be applied to any noise and vibration problem. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Carter, Steven [Sandia National Lab. (SNL-CA), Liv↗

Spatially Offset Femtosecond Stimulated Raman Spectroscopy: Observing Exciton Transport through a Vibrational Lens

To design better molecular electronic devices, we need a strong understanding of how charges or excitons propagate, as many efficiency losses arise during transport. Exciton transport has been difficult to study because excitons tend to be short-lived, have short diffusion lengths, and can easily recombine. Here, we debut spatially offset femtosecond stimulated Raman spectroscopy (SO-FSRS), a three-pulse ultrafast microscopy technique. By offsetting the photoexcitation beam, we can monitor Raman spectral changes as a function of both time and position. We used SO-FSRS on 6,13-bis(triisopropylsilylethynyl) pentacene, a well-studied organic semiconductor used in photovoltaics and field-effect transistors. Furthermore, we demonstrated that the fast exciton and free charge carrier transport axes are identical and observed that exciton transport is less anisotropic by a factor of ~3. SO-FSRS is the first technique that directly tracks molecular structural evolution during exciton transport, which can provide roadmaps for tailor-making molecules for specific electronic devices.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Nanoprecipitates to Enhance Radiation Tolerance in High-Entropy Alloys

The growth of advanced energy technologies for power generation is enabled by the design, development, and integration of structural materials that can withstand extreme environments, such as high temperatures, radiation damage, and corrosion. High-entropy alloys (HEAs) are a class of structural materials in which suitable chemical elements in four or more numbers are mixed to typically produce single-phase concentrated solid solution alloys (CSAs). Many of these alloys exhibit good radiation tolerance like limited void swelling and hardening up to relatively medium radiation doses (tens of displacements per atom (dpa)); however, at higher radiation damage levels (>50 dpa), some HEAs suffer from considerable void swelling limiting their near-term acceptance for advanced nuclear reactor concepts. In this study, we developed a HEA containing a high density of Cu-rich nanoprecipitates distributed in the HEA matrix. The Cu-added HEA, NiCoFeCrCu 0.12 , shows excellent void swelling resistance and negligible radiation-induced hardening upon irradiation up to high radiation doses (i.e., higher than 100 dpa). The void swelling resistance of the alloy is measured to be significantly better than NiCoFeCr CSA and austenitic stainless steels. Density functional theory simulations predict lower vacancy and interstitial formation energies at the coherent interfaces between Cu-rich nanoprecipitates and the HEA matrix. The alloy maintained a high sink strength achieved via nanoprecipitates and the coherent interface with the matrix at a high radiation dose (~50 dpa). From our experiments and simulations, the effective recombination of radiation-produced vacancies and interstitials at the coherent interfaces of the nanoprecipitates is suggested to be the critical mechanism responsible for the radiation tolerance of the alloy. Furthermore, the materials design strategy based on incorporating a high density of interfaces can be applied to high-entropy alloy systems to improve their radiation tolerance.

36 MATERIALS SCIENCE↗

Development of Thermal Scattering Law and Cross Sections of Hydrogen in Paraffin Wax

Paraffin wax is frequently used as a neutron moderator and shielding material. The main component of paraffin wax is straight-chain alkanes (n-alkanes). The deposition of paraffin wax is primarily attributed to the crystallization of n-alkanes. It is important to gain a deeper understanding of the mechanisms underlying the behavior of paraffin wax, which would impact the thermal scattering Law (TSL) and cross sections and affect the analysis of neutronic and critical systems. In this work, a classical molecular dynamics (CMD) simulation model was used in LAMMPS to create the TSL and cross sections at room temperature and pressure. To generate the required velocity autocorrelation functions (VACF), previously published data were used to validate the approach and models by comparing them with key model parameters. The phonon density of state (DOS) was calculated using Fourier transformation of the normalized VACF. This DOS was used as the primary input to estimate the TSL (S($a$, $β$)) and cross sections of hydrogen in paraffin wax. The TSL and cross sections of hydrogen were estimated using the Full Law Analysis Scattering System Hub (FLASSH) code. The cross section of hydrogen in paraffin wax is consistent with other hydrocarbon materials such as polyethylene with deviations due to structure in the lowest energy region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Magnetic structure evolution of LiFe 1- x Co x PO 4 olivines upon delithiation

We present a comprehensive study of the nuclear and magnetic structures of the mixed olivine solid solution series LiFe 1-x Co x PO 4 as well as their delithiated counterparts, for metal concentrations x = 0.2 - 0.6. Through neutron powder diffraction studies, we find that the LiFe 1-x Co x PO 4 series orders in the magnetic space group Pnma', consistent with their Li(Fe/Co)PO 4 parent structures. After chemical delithiation using peracetic acid, however, the removal of over 30% of the lithium from the lattice results in a transition from an A y -type to an A x -type antiferromagnetic structure. The magnetic space group consistent with A x antiferromagnetism was found to be Pn'm'a'. Interestingly, magnetic susceptibility measurements of both series reveal that delithiation increases the magnetic transition temperature, T N , from 50 K to 115 K. We find through analysis of the diffraction data that the unit cell parameters change linearly as a function of x; consequently, the exchange pathways between the Fe/Co magnetic cations are affected by the delithiation. Here, we discuss how exchange pathways, metal oxidation states, and d-orbital occupation all contribute to the observed magnetic symmetries and trends in T N in both series.

Antiferromagnet↗

Universality driven analytic structure of QCD crossover: radius of convergence and QCD critical point

Recent lattice QCD calculations show strong indications that the crossover of QCD at zero baryon chemical potential (µB) is a remnant of the second order chiral phase transition. The non-universal parameters needed to map temperature T and µ B to the universal properties of the second order chiral phase transition were determined by lattice QCD calculations. Motivated by these advances, first, we discuss the analytic structure of the partition function - the so-called Yang-Lee edge singularity - in the QCD crossover regime, solely based on universal properties. Then, utilizing the lattice calculated non-universal parameters, we map this singularity to the real T and complex µ B plane, in order to find the radius of convergence for a Taylor series expansion of QCD partition function around µ B = 0 in the QCD crossover regime. Our most important findings are: (i) An universality-based estimate of the radius of convergence around µ B = 0; (ii) Universality and lattice QCD based constraints on the location of the QCD critical point in the T - µ B plane.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A complete spectroscopic catalogue of local galaxies in the northern spring sky: Gas properties and nuclear activity in different environments

With the aim of providing the complete demography of galaxies in the local Universe, including their nuclear properties, we present SPRING, a complete census of local galaxies limited to the spring quarter of the northern sky (10h < RA < 16h; 0° < Dec < 65°). The SPRING catalogue is a flux- and volume-limited sample (r < 17.7 mag, cz < 10 000 km s -1 ) of 30 597 galaxies, including the Virgo, Coma, and A1367 clusters. Images and spectra were individually examined to clear the sample from unwanted entries. To inspect possible secular and environmental dependencies of the various nuclear excitation properties (star-forming versus active nuclei), we performed a multi-dimensional analysis by dividing the total sample according to: (i) their position in the (NUV - i) versus M star diagram, (ii) the local galaxy density, (iii) the stellar mass, (iv) the halo mass of the group to which galaxies belong, and (v) the neutral hydrogen content. We present a new calibration of the optical diameter-based H I-deficiency parameter H I def , employing a reference sample of isolated galaxies extracted from SPRING. At intermediate distances between Virgo and Coma, we identify a ring-like structure of galaxies constituted by three large filaments, each with a length of approximately 20h -1 Mpc, mostly composed of blue-cloud galaxies with stellar masses M star ≲ 10 10 M ⊙ . The fraction of H I-deficient galaxies within the filament (~30%) suggests that filaments are a transitioning environment between lower- and higher-overdensity environments in terms of H I content, as we find a clear progression from field galaxies to the filament and cluster galaxies for an increasing H I def parameter. We classify the nuclear spectra according to the four-line Baldwin-Phillips-Terlevich (BPT) and the two-line EWHα versus [NII]/Hα (WHAN) diagnostic diagrams, and investigate the variation in the fraction of active nuclei hosts with stellar mass, as well as their colours and environments. We observe that the fraction of low-ionisation nuclear emitting regions (LINERs) is a steep function of stellar mass, for example, it is consistent with zero up to M star ≲ 10 9.5 M ⊙ and becomes ~40% for M star ≳ 101 0.5 M ⊙ , whereas, for M star ≲ 10 9 - 9.5 M ⊙ , almost the entire spectroscopic sample is constituted of galaxies with star-forming nuclei. We investigate whether the nuclear-excitation fractions depend predominantly on the stellar mass or, conversely, on the galaxy environment. In general, we observe that the mass dependence of the fraction of Seyfert nuclei is not very sensitive to the galaxy environment, whereas the fraction of star-forming nuclei is a steeper function of stellar mass in lower-density environments and in blue-cloud galaxies. We find that the fraction of LINERs depends on galaxy colour and, for M star ≳ 10 9.5 - 10 M ⊙ , increases in galaxies belonging to the green valley.

79 ASTRONOMY AND ASTROPHYSICS↗

Fundamental flow characterization for LiCl–KCl molten salt natural circulation closed loop

Molten salt flow characterization presents numerous challenges due to the hostile environments that cause corrosion and erosion of instrumentation and structural components. To support future molten salt flow characterization under natural convection conditions, a LiCl–KCl eutectic molten salt loop was designed and constructed. The primary objective of this loop is to facilitate natural convection as the principal cooling mechanism, enabling insights into the physics behind natural convection in closed loops and serving as a baseline for loop dimensional and non-dimensional analyses. Here, this study summarizes the fundamental functions employed for flow characterization and introduces a model to estimate flow rate when intrusive instrumentation is unavailable. The approach relies solely on structural surface measurements to avoid flow disturbances. Furthermore, a comprehensive thermal–hydraulic analysis is included to deepen understanding of the system’s behavior.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Intersubband Transitions in Lead Halide Perovskite-Based Quantum Wells for Mid-Infrared Detectors

Due to their excellent optical and electrical properties as well as versatile growth and fabrication processes, lead halide perovskites have been widely considered as promising candidates for green energy and applications related to optoelectronics. Here, we investigate their potential applications at infrared wavelengths by modeling the intersubband transitions in perovskite-based quantum well systems. Both single-well and double-well structures are studied, and their energy levels as well as the corresponding wave functions and intersubband transition energies are calculated by solving the one-dimensional Schrödinger equations. Via adjustment of the quantum well and barrier thicknesses, the intersubband transition energies can be tuned to cover a broad infrared wavelength range. We also find that the lead halide perovskite-based quantum wells possess high absorption coefficients. In conclusion, the widely tunable transition energies and high absorption coefficients of the perovskite-based quantum well systems, combined with their unique material and electrical properties, may enable an alternative material system for infrared photodetector applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A low-temperature, one-step synthesis for monazite can transform monazite into a readily usable advanced nuclear waste form

It has been demonstrated that monazite-type materials are excellent candidates for nuclear waste forms, and hence, their facile synthesis is of great importance for the needed sequestration of existing nuclear waste. The synthesis of monazite, LaPO 4 , requires inconveniently high temperatures near 1000°C and generally involves the conversion of the presynthesized rhabdophane, LaPO 4 •nH 2 O, to the LaPO 4 monazite phase. During this structure transformation, the rhabdophane converts irreversibly to the thermodynamically stable monoclinic monazite structure. A low-temperature (185° to 260°C) mild hydrothermal acid-promoted synthesis of monazite is described that can both transform presynthesized rhabdophane or assemble reagents to the monoclinic monazite structure. The pH dependence of this reaction is detailed, and its applicability to the LnPO 4 (Ln = La, Ce, Pr, Nd, Sm-Gd), Ca 0.5 Th 0.5 PO 4 , and Sr 0.5 Th 0.5 PO 4 systems is discussed. The crystal growth of Ca 0.5 Th 0.5 PO 4 and Sr 0.5 Th 0.5 PO 4 is described, and their crystal structures were reported. In situ x-ray diffraction studies, performed as a function of temperature, provide insight into the structure transformation process.

Biogeochemistry↗

Production of neutron-rich isotopes for 𝑍 ≥ 98 in the 238 U + 248 Cm reaction

Multinucleon transfer (MNT) reactions in actinide systems are a promising method to synthesize transuranium neutron-rich elements. Appropriate theoretical approaches are needed to understand the mechanisms behind MNT. We employ a microscopic approach to calculate neutron-rich isotope production in the reaction 238 U + 248 Cm system. Here, the stochastic mean-field (SMF) approach is used to calculate the primary cross sections in MNT reactions based on the quasifission and inverse quasifission processes, and a statistical de-excitation model with GEMINI ++ code to calculate the secondary fragment cross sections. The calculated cross sections using SMF and GEMINI ++ explain available experimental results for the 238 U + 248 Cm system at 𝐸 c.m. = 898.7 MeV energy. This shows the effectiveness and applicability of the quantal diffusion approach, based on the SMF theory, in heavy-ion collisions. Production of transuranium neutron-rich elements with a proton number up to 𝑍=101 is obtained with sizable cross sections. Theoretical results calculated for the 𝑍=102–105 region, for which there are no experimental data, show that the cross-section values would be lower than the microbarn level. SMF theory does not contain any adjustable parameters other than the standard parameters of the energy density functional used in the TDHF theory and is an important approach for the microscopic understanding of reaction mechanisms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

`SkyPy`: A package for modelling the Universe

SkyPy is an open-source Python package for simulating the astrophysical sky. It comprises a library of physical and empirical models across a range of observables and a command-line script to run end-to-end simulations. The library provides functions that sample realisations of sources and their associated properties from probability distributions. Simulation pipelines are constructed from these models using a YAML-based configuration syntax, while task scheduling and data dependencies are handled internally and the modular design allows users to interface with external software. SkyPy is developed and maintained by a diverse community of domain experts with a focus on software sustainability and interoperability. By fostering development, it provides a framework for correlated simulations of a range of cosmological probes including galaxy populations, large scale structure, the cosmic microwave background, supernovae and gravitational waves. Version 0.4 implements functions that model various properties of galaxies including luminosity functions, redshift distributions and optical photometry from spectral energy distribution templates. Future releases will provide additional modules, for example, to simulate populations of dark matter halos and model the galaxy-halo connection, making use of existing software packages from the astrophysics community where appropriate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Generation of the TSL for Zirconium Hydrides from Ab Initio Methods

Zirconium hydride (ZrHx) is a moderator material used in TRIGA and other reactors that may exist in multiple phases with varying stoichiometry, which include the δ phase and the ϵ phase. Current ENDF/B-VIII.0 ZrHx thermal scattering law (TSL) evaluations do not distinguish between phases. These sub-libraries were generated with the LEAPR module of NJOY using historic phonon spectra derived from a central force model and assume incoherent elastic scattering for both bound hydrogen and zirconium, which neglects the effects of crystal structures important for scattering from zirconium bound in ZrHx. In this work, the TSLs for hydrogen and zirconium bound in δ-ZrHx and ϵ-ZrH2 were generated from phonon spectra derived from modern ab initio lattice dynamics methods and ab initio molecular dynamics. Subsequently, TSLs for hydrogen and zirconium in ZrHx and ZrH2 were generated using the Full Law Analysis Scattering System Hub (FLASSH) code. The built-in generalized coherent elastic routine was used to generate the previously neglected elastic contribution from zirconium for this material. The present TSLs provide both a re-evaluation of the current ZrH sub-libraries and expansion of the set of TSLs available for the examination of neutrons in systems with zirconium hydride, permitting explicit treatment of δ and ϵ phases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Semiclassical shell-structure micro-macroscopic approach for the level density

Level density ρ(E,A) is derived for a one-component nucleon system with a given energy E and particle number A within the mean-field semiclassical periodic-orbit theory beyond the saddle-point method of the Fermi gas model. We obtain ρ∝I ν (S)/S ν , with I ν (S) being the modified Bessel function of the entropy S. Within the micro-macro-canonical approximation (MMA), for a small thermal excitation energy U, with respect to rotational excitations E rot , one obtains ν = 3/2 for ρ(E,A). In the case of excitation energy U larger than E rot but smaller than the neutron separation energy, one finds a larger value of ν = 5/2. A role of the fixed spin variables for rotating nuclei is discussed. The MMA level density ρ reaches the well-known grand-canonical ensemble limit (Fermi gas asymptote) for large S related to large excitation energies, and also reaches the finite micro-canonical limit for small combinatorial entropy S at low excitation energies (the constant “temperature” model). Fitting the ρ(E,A) of the MMA to the experimental data for low excitation energies, taking into account shell and, qualitatively, pairing effects, one obtains for the inverse level density parameter K a value which differs essentially from that parameter derived from data on neutron resonances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Resolving atomic transport through iron oxide under irradiation using isotopic tracers

Structural materials in nuclear environments are exposed to complex and harsh conditions, including high temperatures, corrosive solutions, and irradiation. Material stability and likewise degradation are fundamentally controlled by atomic transport mechanisms. Here, we investigate the influence of radiation-induced, non-equilibrium point defect populations on mass transport within model oxide systems using isotopic tracers and atom probe tomography. An isotopically labelled hematite (a-Fe2O3) film was synthesized with 16O- and 18O-rich layers (>30nm and 10 nm, respectively) sequentially deposited via molecular beam epitaxy. One region of the film was proton irradiated to ~0.1 dpa at 450°C, and regions outside the beam spot provided a non-irradiated control of thermal annealing only. 3D APT was used to directly visualize the elemental and O-isotopic redistribution following both thermal and combined thermal and irradiation conditions. Complementary scanning transmission electron microscopy (STEM) was also employed to study the microstructural evolution. Error function fits of the 18O-concentration profiles enabled quantification of diffusion coefficients.

isotopic tracers, diffusion, proton irradiation, h↗

Measurement of the azimuthal anisotropy of charged particles in $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV $^{16}$O$+^{16}$O and $^{20}$Ne$+^{20}$Ne collisions with the ATLAS detector

This paper presents the first measurements of the azimuthal anisotropy coefficients $v_{n}$, which quantify the $n^{\mathrm{th}}$-order Fourier modulation of charged-particle azimuthal distributions, for $n=2$-4 in $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV $\mathrm{^{16}O}+\mathrm{^{16}O}$ and $\mathrm{^{20}Ne}+\mathrm{^{20}Ne}$ collisions recorded with the ATLAS detector at the Large Hadron Collider in 2025. The $v_{n}$ coefficients are measured as a function of transverse momentum ($p_{\mathrm{T}}$), collision centrality, and event multiplicity. They are extracted using two complementary methods: two-particle correlations with a template-fit subtraction of short-range non-flow contributions, and four-particle subevent cumulants, which intrinsically suppress non-flow effects and provide sensitivity to flow fluctuations. The results show a clear hierarchy $v_{2} > v_{3} > v_{4}$ and a non-monotonic dependence on $p_{\mathrm{T}}$, reaching a maximum around 2 GeV, consistent with trends observed in heavy-ion collisions. Detailed comparisons between the two collision systems reveal an enhanced $v_{2}$ in central $\mathrm{^{20}Ne}+\mathrm{^{20}Ne}$ collisions, consistent with theory expectations based on the predicted prolate deformation of neon nuclei, in contrast to the slightly tetrahedral structure predicted for oxygen. The four-particle cumulant results highlight strong event-by-event fluctuations and provide the greatest sensitivity to nuclear shape effects. These measurements can place new constraints on the initial geometry and the hydrodynamic response in light-ion collisions, offering valuable input for models of nuclear structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗