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DOE OSTI2024

Coupled Multiphysics Modeling of Lithium-Ion Batteries for Automotive Crashworthiness Applications

Considerable advances have been made in battery safety models, but achieving predictive accuracy across a wide range of conditions continues to be challenging. Interactions between dynamically evolving mechanical, electrical, and thermal state variables make model prediction difficult during mechanical abuse scenarios. In this study, we develop a physics-based modeling approach that allows for choosing between different mechanical and electrochemical models depending on the required level of analysis. We demonstrate the use of this approach to connect cell-level abuse response to electrode-level and particle-level transport phenomena. A pseudo-two-dimensional model and simplified single-particle models are calibrated to electrical-thermal cycling data and applied to mechanically induced short-circuit scenarios to understand how the choice of electrochemical model affects the model prediction under abuse scenarios. These models are implemented using user-defined subroutines on ls-dyna finite element software and can be coupled with existing automotive crash safety models.

analysis and design of components↗

DOE OSTI2024

Evaluating the Effects of Detector Modeling Uncertainties on Sterile Neutrino Oscillation Analysis with the ICARUS Detector

he ICARUS T600 LArTPC detector was refurbished after an initial run at the underground LNGS labs and is currently taking data within its experimental hall at Fermilab after full commissioning. Regular data taking began in May 2021 with neutrinos from the Booster Neutrino Beam (BNB) and the Neutrinos at the Main Injector (NuMI) off-axis beam. As the far detector of the Short-Baseline Neutrino (SBN) Program, the ICARUS detector's capability in searching for both muon neutrino disappearance and electron neutrino appearance will allow for unprecedented sensitivity to light sterile neutrinos with eV-scale mass. The ultimate sensitivity of the detector to sterile neutrino oscillations depends on the understanding of the detector response and the uncertainties remaining after calibrating the detector model. This poster will review how detector-model-related uncertainties are quantified, evaluated and their impact on expected sterile neutrino oscillation sensitivities using the existing ICARUS data. The work pursued here is broadly applicable to other ICARUS analysis pathways such as neutrino-argon cross-sections and Beyond the Standard Model physics searches. It will finally discuss improvement pathways to reduce the systematic uncertainties to the level needed for the joint sterile neutrino oscillation analysis with the Short Baseline Near Detector (SBND) within the SBN Program.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

A comprehensive numerical investigation on spray models for Direct-Injection Spark-Ignition engines

Gasoline direct-injection spark-ignition (DISI) engines generate a large portion of their unburned hydrocarbon (UHC) and soot emissions during the cold-start phase. A predictive computational fluid dynamics (CFD) modeling framework can be used to understand the physical processes that characterize fuel spray evolution and fuel-film formation at cold start conditions, which can help to reduce engine-out particulate emissions. This study systematically evaluated spray submodels and developed a set of simulation best practices for physical-numerical submodels with the goal of enabling accurate simulations of liquid spray behavior in a DISI engine. Three comprehensive experimental datasets containing free-spray projected liquid volume (PLV), liquid volume fraction (LVF), and near-field X-ray radiography data were used to validate the simulation results and evaluate the spray submodels. Systematic analysis delved into injected parcel distribution, droplet collision, spray breakup, and evaporation via a detailed assessment of the relevant spray submodels. Moreover, the effects of turbulence models and the initial turbulent flow properties on the liquid spray evolution were examined. Based on extensive calibration efforts, a set of simulation best practices for the free spray was developed and validated against the PLV/LVF data. Simulation results indicated that the uniform distribution for parcel initialization, coupled with appropriate droplet collision submodels, provides an improved spray morphology compared to the cluster distribution. The findings also underscored the importance of calibrating the Kelvin-Helmholtz Rayleigh-Taylor (KH-RT) breakup model constants and droplet heat transfer coefficient scaling factor to achieve favorable agreement regarding measured liquid penetration and spray widths. In conclusion, this study marks a substantial stride towards accurately predicting fuel film evolution and soot formation within DISI engine performance.

ECN Spray G↗

DOE OSTI2025

Using Calibrated Sodium Data for Preliminary Validation of the SRT Code for Advanced Reactors

Various types of non-light water reactors are currently engaged in the U.S. licensing process. Because of inherent differences compared with well-established large light water reactors, appropriate assessment tools are needed. Specifically, source term analysis, which determines environmental dose impacts from potential accident scenarios, is a crucial part of design and licensing. The U.S. Nuclear Regulatory Commission has emphasized the importance of mechanistic source term analysis for advanced reactor deployments. To align with these needs, Argonne National Laboratory has developed the Simplified Radionuclide Transport (SRT) source term analysis code for metal fuel Sodium-cooled Fast Reactors (SFRs) and microreactors. SRT conducts time-dependent radionuclide transport and retention in SFRs for core and ex-core radionuclide source accident sequences. The main objective of SRT is to provide rapid sensitivity and uncertainty analyses, incorporating parametric uncertainties and summarizing probabilistic results. As part of the code validation process, a study focused on the bubble scrubbing module was performed using an experiment recently carried out by the University of Wisconsin-Madison. Based on the analysis, the modeling approach in SRT provides accurate results for small and large aerosols, while slight underprediction of radionuclide aerosol removal are observed for medium sized aerosols. However, the deviation is minor, considering the highly uncertain phenomenon and range of results, and is in the conservative direction. In addition, uncertainty information derived from the experiments is further implemented, reflecting the actual span of parameters, which leads to enhanced agreement with code predictions. The results demonstrate that SRT provides reasonable predictions for the bubble scrubbing process in sodium pool.

Kam, Dong Hoon↗

DOE OSTI2023

Thermal Analysis of the SIRIUS3 Nuclear Propulsion Fuel Calibration Experiment

NASA is considering Nuclear Thermal Propulsion (NTP) for long range extraterrestrial missions; these engines eject hot hydrogen gas heated by a nuclear reactor for rocket thrust. To economize the use of hydrogen to the greatest extent possible, the NTP engines will be expected to, in a very short time (i.e., on the order of a minute or less), go from warm$(\sim 300 K)$ zero power conditions to full operational power, with a coolant outlet temperature on the order of 2700–3000 K \cite{en15176181}. These conditions will introduce significant thermomechanical stresses on the NTP fuel. The objective of the SIRIUS series of experiments is to examine the performance of candidate NTP fuel materials when subjected to temperature ramp rates that are prototypical of NTP system startup and operation. The SIRIUS experiments are a series of experiments that will be irradiated in the TREAT reactor and are subjected to power ramps and cycles that are prototypical for NTP operation. The experiments will be accomplished by executing a series of shaped transients on the SIRIUS specimens while collecting in situ specimen temperature data. These tests will determine whether operational startup ramps and peak temperatures will result in detrimental fuel performance phenomena (i.e. fuel deformation, fragmentation and cracking) To this end, INL has been evaluating a number of SIRIUS experiments, and these evaluations include thermal analysis of the SIRIUS experiments. Thermal analysis were performed for the calibration irradiation of the SIRIUS-3 experiment, and the focus of this memo is to document the results from the calibration irradiation thermal analysis. The thermal analysis reveals that radiation heat emission of the outer fuel elements and conduction to different metal components such as the molybdenum element tubes remove significant quantities of heat from the fuel element specimen, and future experiment designs need to consider these heat transfer mechanics. This paper begins with a brief experiment overview with a discussion of the fuel sample and experiment configuration. The experiment and model description section is followed by a set of results with a brief discussion, and finally the memo concludes with suggestion for future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Science of the Van Allen Probes Science Operations Centers

The Van Allen Probes mission operations materialized through a distributed model in which operational responsibility was divided between the Mission Operations Center (MOC) and separate instrument specific SOCs. The sole MOC handled all aspects of telemetering and receiving tasks as well as certain scientifically relevant ancillary tasks. Each instrument science team developed individual instrument specific SOCs proficient in unique capabilities in support of science data acquisition, data processing, instrument performance, and tools for the instrument team scientists. In parallel activities, project scientists took on the task of providing a significant modeling tool base usable by the instrument science teams and the larger scientific community. With a mission as complex as Van Allen Probes, scientific inquiry occurred due to constant and significant collaboration between the SOCs and in concert with the project science team. Planned cross-instrument coordinated observations resulted in critical discoveries during the seven-year mission. Instrument cross-calibration activities elucidated a more seamless set of data products. Specific topics include post-launch changes and enhancements to the SOCs, discussion of coordination activities between the SOCs, SOC specific analysis software, modeling software provided by the Van Allen Probes project, and a section on lessons learned. One of the most significant lessons learned was the importance of the original decision to implement individual team SOCs providing timely and well-documented instrument data for the NASA Van Allen Probes Mission scientists and the larger magnetospheric and radiation belt scientific community.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Power system model parameter conditioning tool

A power system model parameter conditioning tool including a server control processor in communication with phasor measurement unit monitored data records of multiple disturbance events, a model calibration unit providing event screening, power system model simulation, and simultaneous tuning of model parameters. The model calibration performing a simulation using default model parameters, the processor comparing the simulation results to the monitored data. If the prediction is within threshold, then terminating conditioning; else performing parameter identifiability analysis to determine differing effects of various model parameters on power system model accuracy, selecting a parameter set causing a degradation in power system model prediction, and updating the default model parameters corresponding to members of the parameter set with values selected to reduce the degradation. A method and a non-transitory computer readable medium are also disclosed.

Baone, Chaitanya Ashok↗

DOE OSTI2025

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. II. cosmological results

Here, we present a simulation-based cosmological analysis using a combination of Gaussian and non-Gaussian statistics of the weak lensing mass (convergence) maps from the first three years of the Dark Energy Survey. We implement the following: (1) second and third moments; (2) wavelet phase harmonics; (3) the scattering transform. Our analysis is fully based on simulations, spans a space of seven 𝑤 Cold Dark Matter (𝑤⁢ CDM) cosmological parameters, and forward models the most relevant sources of systematics inherent in the data: masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration. We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a simulation-based inference approach. Including and combining different non-Gaussian statistics is a powerful tool that strongly improves constraints over Gaussian statistics (in our case, the second moments); in particular, the figure of merit (𝑆 8 , Ω m ) is improved by 70% (Λ ⁢CDM) and 90% (𝑤 ⁢CDM). When all the summary statistics are combined, we achieve a 2% constraint on the amplitude of fluctuations parameter 𝑆 8 ≡ 𝜎 8 ⁢(Ω m /0.3) 0.5 , obtaining 𝑆 8 = 0.794 ±0.017 (Λ⁢ CDM) and 𝑆 8 = 0.817 ±0.021 (𝑤 ⁢CDM), and a ∼10% constraint on Ω m , obtaining Ω m =0.259 ±0.025 (Λ ⁢CDM) and Ω m = 0.273 ±0.029 (𝑤⁢ CDM). In the context of the 𝑤⁢ CDM scenario, these statistics also strengthen the constraints on the parameter 𝑤, obtaining 𝑤 <−0.72. The constraints from different statistics are shown to be internally consistent (with a 𝑝-value>0.1 for all combinations of statistics examined). We compare our results to other weak lensing results from the first three years of the Dark Energy Survey data, finding good consistency; we also compare with results from external datasets, such as planck constraints from the cosmic microwave background, finding statistical agreement, with discrepancies no greater than <2.2⁢𝜎.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Optimal 1D Ly α forest power spectrum estimation – III. DESI early data

ABSTRACT The 1D power spectrum P1D of the Ly α forest provides important information about cosmological and astrophysical parameters, including constraints on warm dark matter models, the sum of the masses of the three neutrino species, and the thermal state of the intergalactic medium. We present the first measurement of P1D with the quadratic maximum likelihood estimator (QMLE) from the Dark Energy Spectroscopic Instrument (DESI) survey early data sample. This early sample of 54 600 quasars is already comparable in size to the largest previous studies, and we conduct a thorough investigation of numerous instrumental and analysis systematic errors to evaluate their impact on DESI data with QMLE. We demonstrate the excellent performance of the spectroscopic pipeline noise estimation and the impressive accuracy of the spectrograph resolution matrix with 2D image simulations of raw DESI images that we processed with the DESI spectroscopic pipeline. We also study metal line contamination and noise calibration systematics with quasar spectra on the red side of the Ly α emission line. In a companion paper, we present a similar analysis based on the Fast Fourier Transform estimate of the power spectrum. We conclude with a comparison of these two approaches and discuss the key sources of systematic error that we need to address with the upcoming DESI Year 1 analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Ratio-preserving approach to cosmological concordance

Cosmological observables are particularly sensitive to key ratios of energy densities and rates, both today and at earlier epochs of the Universe. Well-known examples include the photon-to-baryon and the matter-to-radiation ratios. Equally important, though less publicized, are the ratios of pressure-supported to pressureless matter and the Thomson scattering rate to the Hubble rate around recombination, both of which observations tightly constrain. Preserving these key ratios in theories beyond the Λ Cold-Dark-Matter ( Λ CDM ) model ensures broad concordance with a large swath of datasets when addressing cosmological tensions. We demonstrate that a mirror dark sector, reflecting a partial Z 2 symmetry with the Standard Model, in conjunction with percentage level changes to the visible fine-structure constant and electron mass which represent a phenomenological change to the Thomson scattering rate, maintains essential cosmological ratios. Incorporating this ratio-preserving approach into a cosmological framework significantly improves agreement to observational data ( Δ χ 2 = - 35.72 ) and completely eliminates the Hubble tension with a cosmologically inferred H 0 = 73.80 ± 1.02 km / s / Mpc when including the S H 0 ES calibration in our analysis. While our approach is certainly nonminimal, it emphasizes the importance of keeping key ratios constant when exploring models beyond Λ CDM .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗

DOE OSTI2022

Dark Energy Survey Year 3 results: Cosmological constraints from galaxy clustering and weak lensing

We present the first cosmology results from large-scale structure using the full 5000 deg 2 of imaging data from the Dark Energy Survey (DES) Data Release 1. We perform an analysis of large-scale structure combining three two-point correlation functions ( 3 × 2 pt ): (i) cosmic shear using 100 million source galaxies, (ii) galaxy clustering, and (iii) the cross-correlation of source galaxy shear with lens galaxy positions, galaxy–galaxy lensing. To achieve the cosmological precision enabled by these measurements has required updates to nearly every part of the analysis from DES Year 1, including the use of two independent galaxy clustering samples, modeling advances, and several novel improvements in the calibration of gravitational shear and photometric redshift inference. The analysis was performed under strict conditions to mitigate confirmation or observer bias; we describe specific changes made to the lens galaxy sample following unblinding of the results and tests of the robustness of our results to this decision. We model the data within the flat Λ CDM and w CDM cosmological models, marginalizing over 25 nuisance parameters. We find consistent cosmological results between the three two-point correlation functions; their combination yields clustering amplitude S 8 = 0.77 6 - 0.017 + 0.017 and matter density Ω m = 0.33 9 - 0.031 + 0.032 in Λ CDM , mean with 68% confidence limits; S 8 = 0.77 5 - 0.024 + 0.026 , Ω m = 0.35 2 - 0.041 + 0.035 , and dark energy equation-of-state parameter w = - 0.9 8 - 0.20 + 0.32 in w CDM . These constraints correspond to an improvement in signal-to-noise of the DES Year 3 3 × 2 pt data relative to DES Year 1 by a factor of 2.1, about 20% more than expected from the increase in observing area alone. This combination of DES data is consistent with the prediction of the model favored by the Planck 2018 cosmic microwave background (CMB) primary anisotropy data, which is quantified with a probability-to-exceed p = 0.13 –0.48. We find better agreement between DES 3 × 2 pt and Planck than in DES Y1, despite the significantly improved precision of both. When combining DES 3 × 2 pt data with available baryon acoustic oscillation, redshift-space distortion, and type Ia supernovae data, we find p = 0.34 . Combining all of these datasets with Planck CMB lensing yields joint parameter constraints of S 8 = 0.81 2 - 0.008 + 0.008 , Ω m = 0.30 6 - 0.005 + 0.004 , h = 0.68 0 - 0.003 + 0.004 , and ∑ m ν < 0.13 eV (95% C.L.) in Λ CDM ; S 8 = 0.81 2 - 0.008 + 0.008 , Ω m = 0.30 2 - 0.006 + 0.006 , h = 0.68 7 - 0.007 + 0.006 , and w = - 1.03 1 - 0.027 + 0.030 in w CDM .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Combined tracer analysis for DESI 2024 BAO

This paper demonstrates how the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) and future baryon acoustic oscillations (BAO) analyses can optimally combine overlapping tracers (galaxies of distinct types) in the same redshift range. We make a unified catalog of Luminous Red Galaxies (LRGs) and Emission Line Galaxies (ELGs) in the redshift range 0.8 < z < 1.1 and investigate the impact on the BAO constraints. DESI DR1 contains ∼ 30% of the final DESI LRG sample and less than 25% of the final ELG sample, and the combination of LRGs and ELGs increases the number density and reduces the shot noise. We developed a pipeline to merge the overlapping tracers using galaxy bias as an approximately optimal weight and tested the pipeline on a suite of Abacus simulations, calibrated on the final version of the DESI Early Data Release. When applying our pipeline to the DESI DR1 catalog, we find an improvement in the BAO constraints of 11% for α iso and ∼ 7.0% for α AP consistent with our findings in mock catalogs. Our analysis was integrated into the DESI DR1 BAO analysis to produce theLRG+ELG result in the 0.8 < z < 1.1 redshift bin, which provided the most precise BAO measurement from DESI DR1 with a 0.86% constraint on the BAO distance scale and a 9.1σ detection of the isotropic BAO feature.

baryon acoustic oscillations↗

DOE OSTI2022

Combining Planck and SPT Cluster Catalogs: Cosmological Analysis and Impact on the Planck Scaling Relation Calibration

We provide the first combined cosmological analysis of the South Pole Telescope (SPT) and Planck cluster catalogs. The aim is to provide an independent calibration for Planck scaling relations, exploiting the cosmological constraining power of the SPT-SZ cluster catalog and its dedicated weak lensing (WL) and X-ray follow-up observations. We build a new version of the Planck cluster likelihood. In the νΛ CDM scenario, focusing on the mass slope and mass bias of Planck scaling relations, we find ${\alpha }_{\mathrm{SZ}}={1.49}_{-0.10}^{+0.07}$ and ${\left(1-b\right)}_{\mathrm{SZ}}={0.69}_{-0.14}^{+0.07}$, respectively. The results for the mass slope show a ~4 σ departure from the self-similar evolution, α SZ ~ 1.8. This shift is mainly driven by the matter density value preferred by SPT data, Ωm = 0.30 ± 0.03, lower than the one obtained by Planck data alone, ${{\rm{\Omega }}}_{m}={0.37}_{-0.06}^{+0.02}$. The mass bias constraints are consistent both with outcomes of hydrodynamical simulations and external WL calibrations, (1 – b) ~ 0.8, and with results required by the Planck cosmic microwave background cosmology, (1 – b) ~ 0.6. From this analysis, we obtain a new catalog of Planck cluster masses M 500 . We estimate the ratio between the published Planck M SZ masses and our derived masses M 500 , as a "measured mass bias," ${\left(1-b\right)}_{M}$. We analyze the mass, redshift, and detection noise dependence of ${\left(1-b\right)}_{M}$, finding an increasing trend toward high redshift and low mass. These results mimic the effect of departure from self-similarity in cluster evolution, showing different dependencies for the low-mass, high-mass, low-z, and high-z regimes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Joint analysis of Dark Energy Survey Year 3 data and CMB lensing from SPT and Planck . I. Construction of CMB lensing maps and modeling choices

Joint analyses of cross-correlations between measurements of galaxy positions, galaxy lensing, and lensing of the cosmic microwave background (CMB) offer powerful constraints on the large-scale structure of the Universe. In a forthcoming analysis, we will present cosmological constraints from the analysis of such cross-correlations measured using Year 3 data from the Dark Energy Survey (DES), and CMB data from the South Pole Telescope (SPT) and Planck. Here we present two key ingredients of this analysis: (1) an improved CMB lensing map in the SPT-SZ survey footprint and (2) the analysis methodology that will be used to extract cosmological information from the cross-correlation measurements. Relative to previous lensing maps made from the same CMB observations, we have implemented techniques to remove contamination from the thermal Sunyaev Zel’dovich effect, enabling the extraction of cosmological information from smaller angular scales of the cross-correlation measurements than in previous analyses with DES Year 1 data. We describe our model for the cross-correlations between these maps and DES data, and validate our modeling choices to demonstrate the robustness of our analysis. We then forecast the expected cosmological constraints from the galaxy survey-CMB lensing auto and cross-correlations. We find that the galaxy-CMB lensing and galaxy shear-CMB lensing correlations will on their own provide a constraint on S 8 =σ 8 $\sqrt{Ωm/0.3}$ at the few percent level, providing a powerful consistency check for the DES-only constraints. Finally, we explore scenarios where external priors on shear calibration are removed, finding that the joint analysis of CMB lensing cross-correlations can provide constraints on the shear calibration amplitude at the 5% to 10% level.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Investigation of residual stress distribution in wire-arc directed energy deposited refractory molybdenum alloy utilizing numerical thermo-mechanical analysis and neutron diffraction method

Directed energy deposition (DED), a metal additive manufacturing (AM) technique, offers higher deposition rates and energy efficiency, making it suitable for fabricating components from refractory molybdenum alloys, such as molybdenum-titanium-zirconium (TZM). However, large thermal gradients and non-equilibrium thermal cycles in DED could generate high residual stress in the component, potentially deteriorating quality and performance. Thus, this study aims to investigate residual stress generation and its distribution in wire-arc DED of TZM thin-wall, utilizing thermo-mechanical analysis and high-fidelity neutron diffraction (ND) method. Two interpass temperatures (50°C and 200°C) have been considered to investigate their impact on residual stress formation. During experiments, in-situ thermal data has been recorded using thermocouples, which have been utilized for calibrating the thermal model. Thermocouple data shows a good agreement with the simulation results, having a difference of less than 10 %. Post-deposition part deformation has been observed, which is measured using a coordinate measuring machine, showing maximum values of 0.93 mm and 0.78 mm for interpass temperatures of 50°C and 200°C, respectively. Numerical predictions of distortion deviated by less than 15% from the experimental results. ND measurement and simulation results indicate that residual stress magnitude and evolution vary across the TZM deposits, revealing microstructural anisotropy in both conditions. Notably, lower interpass temperatures resulted in higher residual stresses, confirmed by experimental and simulation data. Further, this study demonstrated that an integrated experimental and thermo-mechanical analysis can potentially reveal the temperature history, part deformation, and residual stress formation in wire-arc DED TZM alloy.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study

The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of { 10 1 ¯ 2 } twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing { 10 1 ¯ 2 } 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Remote sensing of Pu in uranyl nitrate crystals using reflectance spectroscopy and chemometrics

Remote quantification of Pu(VI) (0–5 mol%) co-crystallized with U in uranyl nitrate hexahydrate (UNH) crystals was achieved in a glove box using reflectance spectroscopy coupled with chemometric modeling. Reflectance spectra were also acquired for Pu(IV) and Np(VI) (0–5 mol%) crystallized with UNH; revealing spectral features consistent with their solution-phase analogs. Principal component analysis revealed Pu(IV/VI) and Np(VI) concentrations as the primary source of variation in the data, informing the development of a supervised partial least squares regression model for Pu(VI). The resulting calibration demonstrated robust performance, with replicate root mean square errors near 10% and quantifiable limits near 0.2 mol% Pu(VI) relative to U. The Pu(VI) remained stable in the crystalline UNH matrix for at least one week with minimal reduction to Pu(IV). Notably, Pu(VI) and Np(VI) incorporation in UNH quenched U(VI) fluorescence while Pu(IV) did not. This study presents a noninvasive, spectroscopic approach for solid-state Pu quantification, with direct implications for material accountability and nuclear nonproliferation monitoring.

Sadergaski, Luke R. [Oak Ridge National Laboratory↗