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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Reconstructing Masses of Merging Neutron Stars from Stellar r -process Abundance Signatures

We report that neutron star mergers (NSMs) are promising astrophysical sites for the rapid neutron-capture ("r") process, but can their integrated yields explain the majority of heavy-element material in the Galaxy? One method to address this question implements a forward approach that propagates NSM rates and yields along with stellar formation rates and compares those results with observed chemical abundances of r-process-rich, metal-poor stars. In this work, we take the inverse approach by utilizing r-process-element abundance ratios of metal-poor stars as input to reconstruct the properties -especially the masses - of their neutron star (NS) binary progenitors. This novel analysis provides an independent avenue for studying the population of the original NS binary systems that merged and produced the r-process material now incorporated in Galactic metal-poor halo stars. We use ratios of elements typically associated with the limited-r-process and the actinide region to those in the lanthanide region (i.e., Zr/Dy and Th/Dy) to probe the NS masses of the progenitor merger. We find that NSMs can account for all r-process material in metal-poor stars that display r-process signatures, while simultaneously reproducing the present-day distribution of double-NS systems. Notably, with our model assumptions and the studied stellar sample, we postulate that the most r-process enhanced stars (the r–II stars) on their own would require progenitor NSMs of asymmetric systems that are distinctly different from present ones in the Galaxy. We also explore variations to the model and find that the predicted degree of asymmetry is most sensitive to the electron fraction of the remnant disk wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The EBLM project – VIII. First results for M-dwarf mass, radius, and effective temperature measurements using CHEOPS light curves

ABSTRACT The accuracy of theoretical mass, radius, and effective temperature values for M-dwarf stars is an active topic of debate. Differences between observed and theoretical values have raised the possibility that current theoretical stellar structure and evolution models are inaccurate towards the low-mass end of the main sequence. To explore this issue, we use the CHEOPS satellite to obtain high-precision light curves of eclipsing binaries with low-mass stellar companions. We use these light curves combined with the spectroscopic orbit for the solar-type companion to measure the mass, radius, and effective temperature of the M-dwarf star. Here, we present the analysis of three eclipsing binaries. We use the pycheops data analysis software to fit the observed transit and eclipse events of each system. Two of our systems were also observed by the TESS satellite – we similarly analyse these light curves for comparison. We find consistent results between CHEOPS and TESS, presenting three stellar radii and two stellar effective temperature values of low-mass stellar objects. These initial results from our on-going observing programme with CHEOPS show that we can expect to have ∼24 new mass, radius, and effective temperature measurements for very low-mass stars within the next few years.

Swayne, M. I.↗
DOE OSTI2024

Beyond Binary: Automated PLC Memory Forensics through RGB Image Analysis and Deep Learning

The introduction of Industry 4.0 and the evolution of industrial control systems (ICS) to adopt Internet-based technologies enhanced productivity, but have inadvertently increased their vulnerability to cyber-based malicious attacks. When an ICS system is compromised, security analysts need to identify the root cause quickly to start the recovery process and develop mitigation strategies to safeguard against future instances. Memory forensics is critical in the analysis process to ascertain what occurred. To date, approaches to analyze the persistent memory in ICS devices are limited, and almost nonexistent for volatile memory. This paper proposes an automated methodology, COMA, for PLC memory dump analysis using computer vision and deep learning techniques. Specifically, COMA converts the sequences of bytes in a PLC memory dump to RGB pixels and creates a deep learning model that learns the underlying patterns and features of pre-labeled forensic artifacts in images and segments them into distinct regions. COMA then uses the trained model to automatically segment new memory images and extract forensic artifacts. We evaluate COMA on a Schneider Electric Modicon M221 PLC involving two cyber-based attack scenarios: (i) code injection and (ii) code modification. The empirical results show that COMA can successfully detect attack artifacts in memory dumps in both scenarios.

Asmar Awad, Rima↗
DOE OSTI2022

Destabilization of binary mixing layer in supercritical conditions

Compressible mixing layer instabilities are of importance to a wide range of environmental and industrial applications. Past studies have focused on either ideal-gas or real-fluid thermodynamic regimes of single-species mixing layers. However, mixing layers of binary mixtures at supercritical conditions, commonly encountered in fuel injection systems, introduce additional complexities due to the added compositional degree-of-freedom. Moreover, the effect of strong variations in thermodynamic response functions across the Widom line on the binary mixing layer stability remains poorly understood. Thus, the objective of this study is to examine the coupling between the hydrodynamic instability and the real-fluid thermodynamics across the Widom line and its effects on the overall binary mixing layer dynamics. To this end, we develop a linear stability analysis of the full binary-species compressible transport equations coupled with the PC-SAFT equation of state. Analysis shows the existence of a novel instability mechanism that arises from juxtapositioning of the Widom-line transition and the hydrodynamic inflection point. This novel thermodynamically induced instability mechanism has the net effect of destabilizing the binary mixing layer at lowering supercritical conditions towards the critical pressure point. This is in contrast to previous stability analyses of supercritical single-species mixing layers, where increasing pressure destabilizes the flow due to its effect on reducing the density stratification. The discovered thermodynamically induced instability mechanism of binary mixing flows highlights the need for an extension of classical instability criteria to incorporate the effect of strong variations in the thermodynamic response functions across the Widom line on mixing layer instability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Gas Giant Planet in the OGLE-2006-BLG-284L Stellar Binary System

We present the analysis of microlensing event OGLE-2006-BLG-284, which has a lens system that consists of two stars and a gas giant planet with a mass ratio of q {sub p} = (1.26 ± 0.19) × 10{sup −3} to the primary. The mass ratio of the two stars is q {sub s} = 0.289 ± 0.011, and their projected separation is s {sub s} = 2.1 ± 0.7 au, while the projected separation of the planet from the primary is s {sub p} = 2.2 ± 0.8 au. For this lens system to have stable orbits, the three-dimensional separation of either the primary and secondary stars or the planet and primary star must be much larger than the projected separations. Since we do not know which is the case, the system could include either a circumbinary or a circumstellar planet. Because there is no measurement of the microlensing parallax effect or lens system brightness, we can only make a rough Bayesian estimate of the lens system masses and brightness. We find host star and planet masses of M{sub L1}=0.35{sub −0.20}{sup +0.30} M{sub ⊙}, M{sub L2}=0.10{sub −0.06}{sup +0.09} M{sub ⊙}, and m{sub p}=144{sub −82}{sup +126} M{sub ⊕}, and the K-band magnitude of the combined brightness of the host stars is K{sub L}=19.7{sub −1.0}{sup +0.7}. The separation between the lens and source system will be ∼90 mas in mid-2020, so it should be possible to detect the host system with follow-up adaptive optics or Hubble Space Telescope observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Designing Glass and Crystalline Phases of Metal–Bis(acetamide) Networks to Promote High Optical Contrast

Owing to their high tunability and predictable structures, metal–organic materials offer a powerful platform to study glass formation and crystallization processes and to design glasses with unique properties. In this work, we report a novel series of glass-forming metal–ethylenebis(acetamide) networks that undergo reversible glass and crystallization transitions below 200 °C. The glass-transition temperatures, crystallization kinetics, and glass stability of these materials are readily tunable, either by synthetic modification or by liquid-phase blending, to form binary glasses. Pair distribution function (PDF) analysis reveals extended structural correlations in both single and binary metal–bis(acetamide) glasses and highlights the important role of metal–metal correlations during structural evolution across glass–crystal transitions. Notably, the glass and crystalline phases of a Co–ethylenebis(acetamide) binary network feature a large reflectivity contrast ratio of 4.8 that results from changes in the local coordination environment around Co centers. These results provide new insights into glass–crystal transitions in metal–organic materials and have exciting implications for optical switching, rewritable data storage, and functional glass ceramics.

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

Analysis of Previously Classified White Dwarf–Main-sequence Binaries Using Data from the APOGEE Survey

We present analyses of near-infrared spectroscopic data from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey for 45 previously confirmed or candidate white dwarf–main-sequence (WDMS) binaries identified by the optical Sloan Digital Sky Survey (SDSS) and LAMOST surveys. Among these 45 systems, we classify three as having red giant primaries in the LAMOST sample and 14 as young stellar object contaminants in the photometrically identified SDSS sample. From among the subsample of 28 systems that we confirm to have MS primaries, we derive and place limits on orbital periods and velocity amplitudes for 14. Seven systems have significant velocity variations that warrant a post-common-envelope (PCE) binary classification, four of which are newly classified, three of which are newly confirmed, and five for which we can derive full orbital parameters. If confirmed, one of these newly discovered systems (2M14544500+4626456) will have the second-longest orbital period reported for a typical compact PCE WDMS binary (P = 15.1 days). In addition to the seven above, we also recover and characterize with APOGEE data the well-known PCE WDMS systems EG UMa and HZ 9. We also investigate the overall metallicity distribution of the WDMS sample, which is a parameter space not often explored for these systems. Of note, we find one system (2M14244053+4929580) to be extremely metal-poor ([Fe/H] = − 1.42) relative to the rest of the near-solar sample. Additionally, the PCE systems in our sample are found to be, on average, higher in metallicity than their wide-binary counterparts, though we caution that with this small number of systems, the sample may not be representative of the overall distribution of WDMS systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The EBLM project – IX. Five fully convective M-dwarfs, precisely measured with CHEOPS and TESS light curves

ABSTRACT Eclipsing binaries are important benchmark objects to test and calibrate stellar structure and evolution models. This is especially true for binaries with a fully convective M-dwarf component for which direct measurements of these stars’ masses and radii are difficult using other techniques. Within the potential of M-dwarfs to be exoplanet host stars, the accuracy of theoretical predictions of their radius and effective temperature as a function of their mass is an active topic of discussion. Not only the parameters of transiting exoplanets but also the success of future atmospheric characterization relies on accurate theoretical predictions. We present the analysis of five eclipsing binaries with low-mass stellar companions out of a subsample of 23, for which we obtained ultra-high-precision light curves using the CHEOPS satellite. The observation of their primary and secondary eclipses are combined with spectroscopic measurements to precisely model the primary parameters and derive the M-dwarfs mass, radius, surface gravity, and effective temperature estimates using the PYCHEOPS data analysis software. Combining these results to the same set of parameters derived from TESS light curves, we find very good agreement (better than 1 per cent for radius and better than 0.2 per cent for surface gravity). We also analyse the importance of precise orbits from radial velocity measurements and find them to be crucial to derive M-dwarf radii in a regime below 5 per cent accuracy. These results add five valuable data points to the mass–radius diagram of fully convective M-dwarfs.

Sebastian, D. (ORCID:0000000222149258)↗
DOE OSTI2022

Quantitative analysis of Cu XANES spectra using linear combination fitting of binary mixtures simulated by FEFF9

We report x-ray absorption near edge structure (XANES) is a powerful tool to probe the fingerprint of local structures, and when coupled with X-ray microscopy, the small spot size enables one to probe very specific regions of interest in a device or material, e.g. interfaces/bulk, different grains, good/bad electrical areas. In this work, we investigate the use of linear combination fitting (LCF) of XANES spectra for the particular case of Cu doping in CdTe. We show that the experimental data seem to be accurately represented by standards of Cu 2 Te and its substoichiometric counterpart, Cu 1.43 Te. We use Cu in CdTe as a case study to evaluate the accuracy of linear combination fitting using simulated standards, given that experimental standards for certain phases (e.g. Cu 1.43 Te) or defect structures (e.g. vacancies) cannot be readily obtained. We discuss how spectral features of the FEFF9-simulated standards, fitting ranges, and noise levels all dictate the accuracy of this type of analysis. We show that the greater the spectral difference between the two standards, the better the LCF is able to differentiate between the two structures and to tolerate experimental noise. Finally, we estimate the error of the fitted weights for different spectral features and noise levels and propose a framework to study local structures semi-quantitatively by using binary mixtures of FEFF9-simulated standards.

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

Thermal and Mechanical Energy Performance Analysis of Closed-loop Systems in Hot-Dry-Rock and Hot-Wet-Rock Reservoirs

To understand the potential and limitations for recovering thermal and mechanical energy from closed-loop geothermal systems a collaborative study is underway that will investigate an array of system configurations, working fluids, geothermal reservoir characteristics, operational periods, and heat transfer enhancements. Closed-loop geothermal systems are distinguished from hydrothermal or enhanced geothermal systems (EGS) in that the working fluid only circulates through drilled boreholes. Principal objectives of this study are to determine upper limits for thermal and mechanical energy recovery and optimal operational and configuration parameters for each scenario. Teams of scientists and engineers are applying a suite of numerical simulation and analytical tools to model the heat recovery from closed-loop geothermal systems, and then optimizing operational and configuration parameters to maximize the thermal and mechanical energy recovery. Results from the suite of numerical simulators and analytical tools, such as outlet and inlet states and temperature profiles in the geothermal reservoir over time are intercompared to increase confidence in the analysis. This paper documents the study findings for closed-loop systems in hot-dry-rock and hot-wet-rock reservoirs, where water is the working fluid. The characteristics of the hot-dry-rock reservoir were based on the U.S. Department of Energy's Utah Frontier Observatory for Research in Geothermal Energy (FORGE) site, near Milford Utah. Two objective functions are defined to optimize the operational and configuration parameters of the system, one each for the recovery of mechanical and thermal energy over the period of operation. For both objective functions, a surface plant thermal to mechanical energy conversion factor and an energy drilling cost is required. In keeping with the study objectives the surface plant conversion factor is determined from a second-law of thermodynamics analysis of a generic binary plant, and drilling costs are based on those from the Utah FORGE site and current national electrical costs.

closed-loop geothermal systems↗
DOE OSTI2021

Thermal and Mechanical Energy Performance Analysis of Closed-loop Systems in Hot-Dry-Rock and Hot-Wet-Rock Reservoirs

To understand the potential and limitations for recovering thermal and mechanical energy from closed-loop geothermal systems a collaborative study is underway that will investigate an array of system configurations, working fluids, geothermal reservoir characteristics, operational periods, and heat transfer enhancements. Closed-loop geothermal systems are distinguished from hydrothermal or enhanced geothermal systems (EGS) in that the working fluid only circulates through drilled boreholes. Principal objectives of this study are to determine upper limits for thermal and mechanical energy recovery and optimal operational and configuration parameters for each scenario. Teams of scientists and engineers are applying a suite of numerical simulation and analytical tools to model the heat recovery from closed-loop geothermal systems, and then optimizing operational and configuration parameters to maximize the thermal and mechanical energy recovery. Results from the suite of numerical simulators and analytical tools, such as outlet and inlet states and temperature profiles in the geothermal reservoir over time are intercompared to increase confidence in the analysis. This paper documents the study findings for closed-loop systems in hot-dry-rock and hot-wet-rock reservoirs, where water is the working fluid. The characteristics of the hot-dry-rock reservoir were based on the U.S. Department of Energy’s Utah Frontier Observatory for Research in Geothermal Energy (FORGE) site, near Milford Utah. Two objective functions are defined to optimize the operational and configuration parameters of the system, one each for the recovery of mechanical and thermal energy over the period of operation. For both objective functions, a surface plant thermal to mechanical energy conversion factor and an energy drilling cost is required. In keeping with the study objectives the surface plant conversion factor is determined from a second-law of thermodynamics analysis of a generic binary plant, and drilling costs are based on those from the Utah FORGE site and current national electrical costs.

Closed-loop geothermal systems, hot-dry-rock, hot-↗
DOE OSTI2021

BVR{sub c}I{sub c} Observations, Third-body Orbital Study, and Analysis of the UV Leo-type, Pre-W UMA Binary V642 Virginis

V642 Vir is a polar spotted, well-detached, UV Leo-type, low-mass, pre-WUMa (T1 ~ 4250K, ~K6V) eclipsing binary. It was observed in 2020 April, May, and June at the Dark Sky Observatory in North Carolina, USA with the 0.81 m reflector of Appalachian State University. A total of 88 timings were used in our 22-year period study which included 12 Transiting Exoplanet Survey Satellite (TESS) timings. The O - C plots show a low-amplitude oscillation of residuals that points to the existence of an orbiting third body, a dwarf of minimum mass, 0.15 M {sub ⊙} in an eccentric orbit (e = 0.41), with an orbital period of 20.07 yr. The odd light curves of V642 Virginis indicate that it has polar spots similar to UV Leo and the recently published V1023 Per. Its present large polar spot region indicates that it must have a strong magnetic field and that it is synchronously rotating. The BVR{sub c}I{sub c} simultaneous Wilson–Devinney Program solution gives a detached binary (primary and secondary components are underfilling their respective Roche Lobes, with 76% and 78% fill outs respectively). The cool spot region models near the pole of the primary component (centered at 10° colatitude) and is angled toward the secondary component. Its large radius (68°) and T-fact (T{sub spot}/T{sub surface} = 0.69) also attest to the conclusion of the strength of the magnetic field. The small ΔT in the components (~318 K) and mass ratio near unity (0.9542 ± 0.0005) show that the stars are similar in spectral type (secondary ~K9V). The inclination is high, ~86.87 ± 0.04°, yet there is no time of constant light due to the two stars’ essentially equal radii.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Catalog of Planetary Nebulae Detected by GALEX and Corollary Optical Surveys

Planetary nebulae (PNs) consist of an ionized envelope surrounding a hot central star (CSPN) that emits mostly at ultraviolet (UV) wavelengths. UV observations, therefore, provide important information on both the CSPN and the nebula. We have matched the PNs in the Hong Kong/Australian Astronomical Observatory/Strasbourg Hα catalog with the Galaxy Evolution Explorer (GALEX) UV sky surveys, the Sloan Digital Sky Survey (SDSS) data release 16, and the Panoramic Survey Telescope and Rapid Response System (Pan-STARRS) PS1 second release. A total of 671 PNs were observed by GALEX with the far-UV (FUV; 1344 Å–1786 Å) and/or the near-UV (NUV; 1771 Å–2831 Å) detectors on (GUVPNcat); 83 were observed by SDSS (PNcatxSDSSDR16) and 1819 by Pan-STARRS (PNcatxPS1MDS). We merged a distilled version of these matched catalogs into GUVPNcatxSDSSDR16xPS1MDS, which contains a total of 375 PNs with both UV and optical photometry over a total spectral coverage of ~1540 Å–9610 Å. We analyzed separately 170 PNs resolved in GALEX images and determined their UV radius by applying a flux profile analysis. The CSPN flux could be extracted separately from the PN emission for 8 and 50 objects with SDSS and Pan-STARRS counterparts, respectively. The multiband photometry was used to distinguish between compact and extended PNs and CSPNs (binary CSPNs) by color–color diagram analysis. We found that compact PN candidates could be identified by using the r - i < - 0.4 and -1 < FUV-NUV < 1 colors, whereas binary CSPN candidates in given T eff ranges (all with color r-i > -0.4) can be identified in the color region (FUV-NUV) ≤ 6(r-i)+1.3, -0.8 < FUV-NUV < 0.4, and r-i < 0.75.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Machine learning predictions of high-Curie-temperature materials

Technologies that function at room temperature often require magnets with a high Curie temperature, $T$ C , and can be improved with better materials. Discovering magnetic materials with a substantial $T$ C is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known datasets of experimental Curie temperatures, we develop machine-learning models to make rapid $T$ C predictions solely based on the chemical composition of a material. We train a random-forest model and a k -NN one and predict on an initial dataset of over 2500 materials and then validate the model on a new dataset containing over 3000 entries. The accuracy is compared for multiple compounds' representations (“descriptors”) and regression approaches. A random-forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. Further, a random-forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-$T$ C materials and under-predict high-$T$ C materials. For exhaustive searches to find new high-$T$ C materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nucleosynthesis in outflows of compact objects and detection prospects of associated kilonovae

ABSTRACT We perform a comparative analysis of nucleosynthesis yields from binary neutron star (BNS) mergers, black hole-neutron star (BHNS) mergers, and core-collapse supernovae (CCSNe) with the goal of determining which are the most dominant sources of r-process enrichment observed in stars. We find that BNS and BHNS binaries may eject similar mass distributions of robust r-process nuclei post-merger (up to third peak and actinides, A ∼ 200−240), after accounting for the volumetric event rates. Magnetorotational (MR) CCSNe likely undergo a weak r-process (up to A ∼ 140) and contribute to the production of light element primary process (LEPP) nuclei, whereas typical thermal, neutrino-driven CCSNe only synthesize up to first r-process peak nuclei (A ∼ 80−90). We also find that the upper limit to the rate of MR CCSNe is $\lesssim 1~{{\ \rm per\ cent}}$ the rate of typical thermal CCSNe; if the rate was higher, then weak r-process nuclei would be overproduced. Although the largest uncertainty is from the volumetric event rate, the prospects are encouraging for confirming these rates in the next few years with upcoming surveys. Using a simple model to estimate the resulting kilonova light curve from mergers and our set of fiducial merger parameters, we predict that ∼7 BNS and ∼2 BHNS events will be detectable per year by the Vera C. Rubin Observatory (LSST), with prior gravitational wave (GW) triggers.

Astronomy & Astrophysics↗
DOE OSTI2021

g -mode oscillations in hybrid stars: A tale of two sounds

We study the principal core g-mode oscillation in hybrid stars containing quark matter and find that they have an unusually large frequency range ( ≈ 200 - 600 Hz) compared to ordinary neutron stars or self-bound quark stars of the same mass. Theoretical arguments and numerical calculations that trace this effect to the difference in the behaviour of the equilibrium and adiabatic sound speeds in the mixed phase of quarks and nucleons are provided. We propose that the sensitivity of core g-mode oscillations to non-nucleonic matter in neutron stars could be due to the presence of a mixed quark-nucleon phase. Based on our analysis, we conclude that for binary mergers where one or both components may be a hybrid star, the fraction of tidal energy pumped into resonant g-modes in hybrid stars can exceed that of a normal neutron star by a factor of 2-3, although resonance occurs during the last stages of inspiral. A self-bound star, on the other hand, has a much weaker tidal overlap with the g-mode. The cumulative tidal phase error in hybrid stars, ΔΦ = 0.5 rad, is comparable to that from tides in ordinary neutron stars, presenting a challenge in distinguishing between the two cases. Furthermore, should the principal g-mode be excited to sufficient amplitude for detection in a postmerger remnant with quark matter in its interior, its frequency would be a possible indication for the existence of non-nucleonic matter in neutron stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Impact of Molten Gallium on the Microstructure and Corrosion Behavior of Aluminum and Uranium-Aluminum Alloys for Used Nuclear Fuel Reprocessing

Test reactors around the world utilize highly enriched uranium fuel to achieve high neutron fluxes for materials testing. Once spent, the remaining uranium is a valuable resource for subsequent fuel fabrication. However, some of these test reactor cores consist of curved plate-type fuel elements, fabricated using aluminum alloy 6061 (AA6061) cladding to encapsulate a uranium-aluminum alloy (UAlx) fuel matrix. These assemblies require non-standard reprocessing approaches for uranium recovery, as aluminum dissolves readily in acidic solutions, generating large volumes of waste and complicating downstream chemical separations. In this work, we investigate a novel chemical decladding strategy based on the interaction between AA6061/UAlx and molten gallium (Ga). Ga is known to induce severe degradation of aluminum metal through liquid metal embrittlement (LME), even at relatively low Ga concentrations. By penetrating the aluminum crystal lattice, Ga disrupts grain cohesion and facilitates fracture or dissolution of the aluminum matrix. Thermodynamic analysis of the Al–Ga binary phase diagram suggests that Ga may offer a viable pathway to selectively weaken or dissolve the AA6061 cladding, and potentially the aluminum component of the UAlx fuel matrix within. To this end, parametric experiments were performed at 50 °C and 100 °C across a range of Al–Ga atomic fractions. At lower Al fractions, the AA6061 was completely molten after 2 hours of exposure to the Ga metal. In contrast, samples with higher Al fractions (0.9 Al, 0.1 Ga) contained residual solids after 2 hours, which were characterized by microstructural examination using electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). These Al-Ga compositions were also evaluated using FactSage thermodynamic modeling to further elucidate the relationship between phase diagram behavior and LME.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms

The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. Here, we employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)A surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)B surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)A surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)B surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.

CdTe↗