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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
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DOE OSTI2026

Beyond interpolation: Physics-inspired gating transformers for extrapolating irradiation conditions to novel nuclear fuels

The qualification of advanced nuclear fuels relies on irradiation experiments in test reactors that emulate commercial conditions. Designing these tests requires accurate prediction of key irradiation quantities, particularly heat generation rate and burnup, yet obtaining them typically involves computationally expensive multi-step simulation workflows. We propose a physics-inspired gating transformer (PIGT) that integrates an inverse-square, distance-based attenuation into the encoder representation to bias attention toward physically relevant spatial relationships while retaining data-driven flexibility. Using MiniFuel irradiation data from the High Flux Isotope Reactor at Oak Ridge National Laboratory, we benchmark against ensemble methods, feedforward and recurrent networks, convolutional models, and standard transformers. While baseline models perform well under interpolation, they exhibit a pronounced generalization gap when evaluated on fuels not included in the training set. The proposed model consistently improves extrapolative accuracy and stability, yielding the strongest performance on unseen fuel configurations. These results indicate that a lightweight physics structure embedded within attention mechanisms can substantially improve robustness, enabling more reliable surrogate predictions to accelerate the design of nuclear fuel irradiation experiments.

Fuel qualification↗
DOE OSTI2021

Deep spectral CNN for laser induced breakdown spectroscopy

This work proposes a spectral convolutional neural network (CNN) operating on laser induced breakdown spectroscopy (LIBS) signals to learn to (1) disentangle spectral signals from the sources of sensor uncertainty (i.e., pre-process) and (2) get qualitative and quantitative measures of chemical content of a sample given a spectral signal (i.e., calibrate). Once the spectral CNN is trained, it can accomplish either task through a single feed-forward pass, with real-time benefits and without any additional side information requirements including dark current, system response, temperature and detector-to-target range. Our experiments demonstrate that the proposed method outperforms the existing approaches used by the Mars Science Lab for pre-processing and calibration for remote sensing observations from the Mars rover, ‘Curiosity’.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ensemble methods for quantification of potassium oxide in ChemCam Mars and laboratory spectra

In this paper we test new approaches for predicting the amount of element oxides in rock samples from the ChemCam instrument suite onboard the NASA Curiosity rover by focusing on K 2 O. Using the expanded dataset compiled by Gasda et al. (2021) with and without the Earth to Mars (E2M and NoE2M) transformation discussed in Clegg et al. (2017) we trained blended submodels using the “double blending” technique and compared these to ensemble methods (Random Forest, ExtraTrees, and Gradient Boosting Regression). We found that ensemble methods performed similar to blended submodels when looking at RMSE-P on the laboratory spectra and provided significant advantages when looking at spectra coming from Mars. For the full model, blended submodels achieved an RMSE-P of 0.62 and 0.60 (E2M and NoE2M respectively) while Gradient Boosting Regression resulted in a slightly improved RMSE-P of 0.59 and 0.60. More importantly, by employing a local RMSE-P estimation technique where model performance is evaluated based on nearby test samples we found that using ensemble methods can lower the quantification limit for K 2 O from the current value of ≈0.6 wt% to ≈0.08 wt% using Extra Trees and Random Forest. This would allow for a much larger range of K 2 O values to be quantified on Mars with greater certainty given that most targets seen on Mars tend to have <1 wt% K2O. Finally, we used both Mean Decrease in Impurity (MDI) and permutation importance techniques to investigate the wavelengths used by the ensemble methods and found that they correspond to known potassium emission lines. This suggests that ensemble methods can provide an easier to train and improved alternative to blended submodels for predicting potassium compositions from Laser Induced Breakdown Spectroscopy (LIBS) data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Characterization of multiterminal tandem photovoltaic devices and their subcell coupling

Three-terminal (3T) and four-terminal (4T) tandem photovoltaic (PV) devices using various materials have been increasingly reported in the literature, but measurement standards are lacking. Here, multiterminal devices measured as functions of two load variables are characterized unambiguously as functions of three device voltages or currents on hexagonal plots. We demonstrate these measurement techniques using two GaInP/GaAs tandem solar cells, with a middle contact between the two subcells, as example 3T devices with both series-connected and reverse-connected subcells. Coupling mechanisms between the subcells are quantified within the context of a simple equivalent optoelectronic circuit. Electrical and optical coupling mechanisms are most clearly revealed using coupled dark measurements. These measurements are sensitive enough to observe very small luminescent coupling from the bottom subcell to the top subcell in the prototype 3T device. Quick simplified measurement techniques are also discussed within the context of the complete characterization.

14 SOLAR ENERGY↗
DOE OSTI2020

Investigation of Off-Stoichiometry in Ternary Nitrides by EDS and HRTEM

We demonstrate an inverted metamorphic multijunction (IMM) photovoltaic cell comprising lattice-mismatched 1.2 eV AlGaInAs and 1.0 eV GaInAs junctions optimized for high-temperature thermophotovoltaic (TPV) applications. This device differs from traditional IMM solar cells because the mismatched junctions are grown at a single lattice constant. This architecture enables removal of the compositionally graded buffer which otherwise filters light from the junctions below and absorbs sub-bandgap light via free-carrier absorption. Sub-bandgap absorption dramatically reduces the efficiency of TPV systems using high reflectivity cells to enable bandedge spectrum filtering. Three components required development to enable this device: 1) a lattice-mismatched 1.2 eV AlGaInAs junction, 2) a metamorphic contact layer grown after the graded buffer, and 3) a transparent tunnel junction that sits in front of the 1.0 eV GaInAs junction. Growth conditions that minimize oxygen defect incorporation maximize AlGaInAs cell quality, enabling a 0.41 V bandgap open circuit voltage offset at 22 mA/cm2 under AM1.5D. A mismatched GaInAs:Se layer is developed as a low resistance contact. Lastly we develop a GaAsSb:C/GaInP:Se tunnel junction suitable for high-power densities with more transparency than the GaAsSb:C/GaInP:Se structure used in past IMM cells. We characterize the tandem device under a high-intensity spectrum that approximates the emission from a 2150 °C blackbody radiator and deduce a projected ideal TPV efficiency of 39.9% at ~30% of the blackbody irradiance, and 36% ideal TPV efficiency under the full 118 W/cm2 irradiance. Improvements to the back-surface reflectivity and series resistance are expected to increase the ideal TPV efficiency well above 40%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Heteroepitaxial Integration of ZnGeN 2 on GaN Buffers Using Molecular Beam Epitaxy

Recently theorized hybrid II-IV-N 2 /III-N heterostructures, based on current commercialized (In,Ga)N devices, are predicted to significantly advance the design space of highly efficient optoelectronics in the visible spectrum, yet there are few epitaxial studies of II-IV-N 2 materials. In this work, we present heteroepitaxial ZnGeN 2 grown on GaN buffers and AlN templates. We demonstrate that a GaN nucleating surface is crucial for increasing the ZnGeN 2 crystallization rate to combat Zn desorption, extending the stoichiometric growth window from 215 degrees C on AlN to 500 degrees C on GaN buffers. Structural characterization reveals well-crystallized films with threading dislocations extending from the GaN buffer. These films have a critical thickness for relaxation of 20-25 nm as determined by reflection high energy electron diffraction (RHEED) and cross-sectional scanning electron microscopy (SEM). The films exhibit a cation-disordered wurtzite structure, with lattice constants a = 3.216 +/- 0.004 A and c = 5.215 +/- 0.005 A determined by RHEED and X-ray diffraction (XRD). This work demonstrates a significant step toward the development of hybrid ZnGeN 2 -GaN integrated devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN2-ZnO Alloy

Local site ordering offers a new paradigm for property control in functional materials. However, systems that exhibit a propensity for local order and global disorder are often challenging to characterize, and demonstrations of ordering-induced property tuning are few and far between. Here, we demonstrate that short-range ordering tunes the optical absorption edge in the long-range disordered alloy system (ZnSnN2)1-x(ZnO)2x at x = 0.25. We use combinatorial cosputtering to synthesize a set of thin-film samples spanning this alloy space. X-ray diffraction demonstrates lattice contraction as a function of alloy composition, confirming that a mixed-anion and -cation alloy has been synthesized. Using N and O K-edge X-ray absorption near-edge structure in conjunction with simulations of cation-disordered supercell structures, we find that samples exhibit octet-rule-breaking motifs around both anions. Upon annealing at an alloy composition of x = 0.25, X-ray absorption analysis suggests that local motif structure shifts toward octet-rule-conserving while long-range disorder is maintained. Spectroscopic ellipsometry reveals that local ordering increases the absorption edge energy at constant composition. Additionally, alloy-induced optical absorption edge tuning is demonstrated. This work paves the way toward property tuning with short-range ordering in (ZnSnN2)1-x(ZnO)2x and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamics of CeSiO 4 : Implications for Actinide Orthosilicates

Zircon (ZrSiO 4 : I4 1 /amd) can accommodate actinides, such as thorium, uranium, and plutonium. The zircon structure has been determined for several of the end member compositions of other actinides, such as plutonium and neptunium. However, the thermodynamic properties of these actinide zircon structure-types are largely unknown due to the difficulties in synthesizing these materials and handling transuranium actinides. Thus, we have completed a thermodynamic study of cerium orthosilicate, stetindite (CeSiO 4 ), a surrogate of PuSiO 4 . For the first time, the standard enthalpy of formation of CeSiO 4 was obtained by high temperature oxide melt solution calorimetry to be -1971.9 ± 3.6 kJ/mol. Stetindite is energetically metastable with respect to CeO 2 and SiO 2 by 27.5 ± 3.1 kJ/mol. The metastability explains the rarity of the natural occurrence of stetindite and the difficulty of its synthesis. Applying the obtained enthalpy of formation of CeSiO 4 from this work, along with those previously reported for USiO 4 and ThSiO 4 , we developed an empirical energetic relation for actinide orthosilicates. Here, the predicted enthalpies of formation of AnSiO 4 are then made with a discussion of future strategies to efficiently immobilize Pu or minor actinides in the zircon structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO 4 (M = Ce, U)

Orthosilicates adopt the zircon structure types ( I 4 1 /amd ), consisting of isolated SiO 4 tetrahedra joined by A-site metal cations, such as Ce and U. They are of significant interest in the fields of geochemistry, mineralogy, nuclear waste form development, and material science. Stetindite (CeSiO 4 ) and coffinite (USiO 4 ) can be formed under hydrothermal conditions despite both being thermodynamically metastable. Water has been hypothesized to play a significant role in stabilizing and forming these orthosilicate phases, though little experimental evidence exists. To understand the effects of hydration or hydroxylation on these orthosilicates, in situ high-temperature synchrotron and laboratory-based X-ray diffraction was conducted from 25 to ~850 °C. Stetindite maintains its I 4 1 /amd symmetry with increasing temperature but exhibits a discontinuous expansion along the a- axis during heating, presumably due to the removal of water confined in the [001] channels, which shrink against thermal expansion along the a -axis. Furthermore, additional in situ high-temperature Raman and Fourier transform infrared spectroscopy also confirmed the presence of the confined water. Coffinite was also found to expand nonlinearly up to 600 °C and then thermally decompose into a mixture of UO 2 and SiO 2 . A combination of dehydration and dehydroxylation is proposed for explaining the thermal behavior of coffinite synthesized hydrothermally. Additionally, we investigated high-temperature structures of two coffinite-thorite solid solutions, uranothorite (U x Th 1– x SiO 4 ), which displayed complex variations in composition during heating that was attributed to the negative enthalpy of mixing. Lastly, for the first time, the coefficients of thermal expansion of CeSiO 4 , USiO 4 , U 0.46 Th 0.54 SiO 4 , and U 0.9 Th 0.1 SiO 4 were determined to be α V = 14.49 × 10 –6 , 14.29 × 10 –6 , 17.21 × 10 –6 , and 17.23 × 10 –6 °C –1 , respectively.

36 MATERIALS SCIENCE↗