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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Next Generation Ta-STJ Sensor Arrays for BSM Physics Searches

The Beryllium Electron capture in Superconducting Tunnel junctions (BeEST) experiment uses superconducting tunnel junction (STJ) sensors to search for physics beyond the standard model (BSM) with recoil spectroscopy of the 7 Be EC decay into 7 Li. A pulsed UV laser is used to calibrate the STJs throughout the experiment with ∼20 meV precision. Phase-III of the BeEST experiment revealed a systematic calibration discrepancy between STJs. We found these artifacts to be caused by resistive crosstalk and by intensity variations of the calibration laser. For phase-IV of the BeEST experiment, we have removed the crosstalk by designing the STJ array so that each pixel has its own ground wire. We now also use a more stable UV laser for calibration. The new STJ arrays were fabricated at STAR Cryoelectronics and tested at LLNL and FRIB. They have the same high energy resolution of ∼1-2~eV in the energy range of interest below 100~eV as before, and they no longer exhibit the earlier calibration artifacts. We discuss the design changes and the STJ array performance for the next phase of the BeEST experiment.

Laser Calibration↗
DOE OSTI2021

CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Explicit treatment of electronic polarizability in empirical force fields (FFs) represents an extension over a traditional additive or pairwise FF and provides a more realistic model of the variations in electronic structure in condensed phase, macromolecular simulations. To facilitate utilization of the polarizable FF based on the classical Drude oscillator model, Drude Prepper has been developed in CHARMM-GUI. Drude Prepper ingests additive CHARMM protein structures file (PSF) and pre-equilibrated coordinates in CHARMM, PDB, or NAMD format, from which the molecular components of the system are identified. These include all residues and patches connecting those residues along with water, ions, and other solute molecules. This information is then used to construct the Drude FF-based PSF using molecular generation capabilities in CHARMM, followed by minimization and equilibration. In addition, inputs are generated for molecular dynamics (MD) simulations using CHARMM, GROMACS, NAMD, and OpenMM. Validation of the Drude Prepper protocol and inputs is performed through conversion and MD simulations of various heterogeneous systems that include proteins, nucleic acids, lipids, polysaccharides, and atomic ions using the aforementioned simulation packages. Stable simulations are obtained in all studied systems, including 5 μs simulation of ubiquitin, verifying the integrity of the generated Drude PSFs. Additionally, the ability of the Drude FF to model variations in electronic structure is shown through dipole moment analysis in selected systems. Finally, the capabilities and availability of Drude Prepper in CHARMM-GUI is anticipated to greatly facilitate the application of the Drude FF to a range of condensed phase, macromolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Alpha-alpha scattering in the Multiverse

We investigate the phase shifts of low-energy α-α scattering under variations of the fundamental parameters of the Standard Model, namely the light quark mass, the electromagnetic fine-structure constant as well as the QCD θ-angle. As a first step, we recalculate α-α scattering in our Universe utilizing various improvements in the adiabatic projection method, which leads to an improved, parameter-free prediction of the S- and D-wave phase shifts for laboratory energies below 10 MeV. We find that positive shifts in the pion mass have a small effect on the S-wave phase shift, whereas lowering the pion mass adds some repulsion in the two-alpha system. The effect on the D-wave phase shift turns out to be more pronounced as signaled by the D-wave resonance parameters. Variations of the fine-structure constant have almost no effect on the low-energy α-α phase shifts. We further show that up-to-and-including next-to-leading order in the chiral expansion, variations of these phase shifts with respect to the QCD θ-angle can be expressed in terms of the θ-dependent pion mass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

GraphTango: A Hybrid Representation Format for Efficient Streaming Graph Updates and Analysis

Abstract Streaming graph processing performs batched updates and analytics on a time-evolving graph. The underlying representation format of the graph largely determines the throughputs of these updates and analytics phases. Existing representation formats usually employ variations of hash tables or adjacency lists. However, a recent study showed that the adjacency-list-based approaches perform poorly on heavy-tailed graphs, and the hash table-based approaches suffer on short-tailed graphs. We propose GraphTango, a hybrid representation format that provides excellent update and analytics throughput regardless of the graph’s degree distribution. GraphTango dynamically switches among three different formats based on a vertex’s degree: (i) Low-degree vertices store the edges directly with the neighborhood metadata, confining accesses to a single cache line, (2) Medium-degree vertices use adjacency lists, and (3) High-degree vertices use hash tables as well as adjacency lists. In this case, the adjacency list provides fast traversal during the analytics phase, while the hash table provides constant-time lookups during the update phase. We further optimized the performance by designing an open-addressing-based hash table that fully utilizes every fetched cache line. In addition, we developed a thread-local lock-free memory pool that allows fast growing/shrinking of the adjacency lists and hash tables in a multi-threaded environment. We evaluated GraphTango with the help of the SAGA-Bench framework and compared it with four other representation formats: Stinger, Degree-aware Robin Hood Hashing, and two adjacency list-based formats with different workload balancing scheme. On average, GraphTango provides 4.5x higher insertion throughput, 3.2x higher deletion throughput, and 1.1x higher analytics throughput over the next best format. Furthermore, we integrated GraphTango with the state-of-the-art graph processing frameworks DZiG and RisGraph. Compared to the vanilla DZiG and vanilla RisGraph , [ GraphTango + DZiG ] and [ GraphTango + RisGraph ] reduces the average batch processing time by 2.3x and 1.5x, respectively.

Ahmed, Alif↗
DOE OSTI2021

Extraordinarily strong magneto-responsiveness in phase-separated LaFe 2 Si

Materials responding vigorously to minor variations of external stimuli with negligible hysteresis could revolutionize many of the energy technologies, including refrigeration, actuation, and sensing. Here, we report a combined experimental and theoretical study of a two-phase composite, naturally formed at the LaFe 2 Si stoichiometry, which exhibits a nearly anhysteretic, two-step first-order ferromagnetic-to-paramagnetic phase transformation with enhanced sensitivity to an external magnetic field. Other unusual properties include a large plateau-like positive magnetoresistance, magnetic-field-induced temperature and entropy changes occurring over a wide temperature range, and a Griffiths-like phase associated with short-range ferromagnetic clustering in the paramagnetic state. The heat capacity, magnetization, Mössbauer spectroscopy, and electrical resistivity, all exhibit characteristic, unusually sharp, first-order discontinuities even in magnetic fields as high as 100 kOe. We expect that similar phenomena could be designed in other mixed-phase systems, leading to novel functionalities, such as giant caloric effects in many yet undiscovered or/and underperforming intermetallic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Three-dimensional imaging of grain boundaries via quantitative fluorescence X-ray tomography analysis

Abstract Three-dimensional visualization of material composition within multiple grains and across complex networks of grain boundaries at nanoscales can provide new insight into the structure evolution and emerging functional properties of the material for diverse applications. Here, using nanoscale scanning X-ray fluorescence tomography, coupled with an advanced self-absorption correction algorithm developed in this work, we analyze the three-dimensional gain distributions and compositions in a Ce 0.8 Gd 0.2 O 2-δ -CoFe 2 O 4 mixed ionic-electronic conductor system with high accuracy and statistical significance. Our systematic investigation reveals an additional emergent phase and uncovers highly intriguing composition stability ranges for the multiple material phases within this system. The presented visualization of composition variations across complex interfaces, supported by our quantitative composition analysis, discloses mechanistic pathways of the diverse phase transformations occurring in the material synthesis, providing insights for the optimization of transport properties in the mixed ionic-electronic conductor system.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Geophysical Impacts and Spectroscopic Identification of a Hydrous Iron Sulfate on Icy Worlds

Over geologic time-scales, large volumes of exogenic sulfur ions from Io's plasma torus have been supplied to the surface of Europa and Ganymede, which, combined with recent interpretations of orbiter images, dynamical modeling, and surface-subsurface exchange, suggests further sulfur transport into the interior of the icy worlds. These observations motivate mixed-phase spectral modeling for interpreting orbiter spectroscopy data and determination of hydration states of candidate surface materials including hydrous sulfates. In this work, we present a combined experimental and theoretical study of the low temperature and high pressure vibrational spectral signature of the iron-sulfate monohydrate endmember, szomolnokite (FeSO 4 ·H 2 O). By employing synchrotron Fourier-transform infrared spectroscopy (FTIR) in the diamond anvil cell up to 23 GPa and down to 20 K, we explore the extreme range of pressure-temperature domains relevant to icy environments throughout our solar system and beyond. Combined with our density-functional theory quantum-mechanics molecular dynamics results, we demonstrate that experimentally observed infrared features in the O-H stretching region commonly associated with nH 2 O (n > 1) hydration states can be attributed to a pure monohydrate without the need for pressure-induced exsolved ice, other coexisting hydrous iron sulfates, or strong overtone and combination modes. We further discuss the possibility of lateral variations in density and shear properties on icy worlds associated with temperature variations and the high-pressure phases of kieserite group monohydrated sulfates.

Geosciences↗
DOE OSTI2023

In Situ X-ray Diffraction Investigation of Hydrogen Effects on Deformation-Induced Phase Transformation in Forged and Additively Manufactured 304L Stainless Steels

Here, this study utilized high energy synchrotron x-ray diffraction to probe microstructural evolution during uniaxial deformation of conventionally manufactured and additively manufactured (AM) 304L stainless steel with and without internal hydrogen. The objective of this effort is to highlight the effect of hydrogen on deformation-induced martensite phase transformations in austenitic stainless steels. Solute hydrogen depresses the required applied strain to initiate austenite transformation to ε-martensite and α'-martensite in both forged and AM stainless steel. Similarly, the total fraction of transformation product is larger when the microstructure is saturated with hydrogen. Deformation induced phase transformations also lead to a variation in strain partitioning behavior, which is linked to the chemical composition and stacking fault energy of the starting and hydrogen-charged materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

X-ray-diffraction and electrical-transport imaging of superconducting superhydride (La,Y)H 10

Understanding how microscopic structural domains govern macroscopic electronic properties is central to advancing hydride superconductors, yet such correlations remain poorly resolved under pressure. We report the synthesis and characterization of (La 0.9 Y 0.1 )H 10 superhydrides exhibiting coexisting cubic $Fm\bar{3}m$ and $P6_3/mmc$ hexagonal clathrate phases observed over the pressure range from 168 GPa down to 136 GPa. Using synchrotron-based X-ray diffraction imaging at the upgraded Advanced Photon Source, we spatially resolved μm-scale distributions of these phases, revealing structural inhomogeneity across the sample. Four-probe resistance measurements confirmed superconductivity with two distinct transitions: an onset at 244 K associated with the cubic phase and a second near 220 K linked to the hexagonal phase. Notably, resistance profiles collected from multiple current and voltage permutations showed variations in transition width and onset temperature that correlated with the spatial phase distribution. These findings demonstrate a direct connection between local structural domains and superconducting behavior.

Materials science↗
DOE OSTI2023

Anti-site defect-induced disorder in compensated topological magnet MnBi2-xSbxTe4

Abstract The gapped Dirac-like surface states of compensated magnetic topological insulator MnBi 2-x Sb x Te 4 (MBST) are a promising host for exotic quantum phenomena such as the quantum anomalous Hall effect and axion insulating state. However, it has become clear that atomic defects undermine the stabilization of such quantum phases as they lead to spatial variations in the surface state gap and doping levels. The large number of possible defect configurations in MBST make studying the influence of individual defects virtually impossible. Here, we present a statistical analysis of the nanoscale effect of defects in MBST with x =0.64, by scanning tunnelling microscopy/spectroscopy. We identify (Bi,Sb) Mn anti-site defects to be the main source of the observed doping fluctuations, leading towards the formation of nanoscale charge puddles and effectively closing the transport gap. Our findings will guide further optimization of this material system via defect engineering, to enable exploitation of its promising properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding copper diffusion in CuInSe 2 with first-principles based atomistic and continuum models

We investigate the diffusion of copper in CuInSe 2 using thermodynamic and kinetic models based on density functional theory calculations, attempting to reconcile large differences in reported experimental diffusivities. We find that observations of rapid chemical diffusion can be explained by large thermodynamic factors, which we calculate using a compositionally constrained model of intrinsic point defect formation. We further characterize how copper diffusion coefficients depend on material synthesis conditions and exhibit their variation across the CuInSe 2 secondary phase diagram. In doing so, we identify stable off-stoichiometries that are dominated by either vacancy- or interstitial-mediated diffusion mechanisms. These results are employed in the development of a continuum reaction–diffusion model, which we use to simulate experimental depth profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Observations of phase changes in monoolein during high viscous injection

Serial crystallography of membrane proteins often employs high-viscosity injectors (HVIs) to deliver micrometre-sized crystals to the X-ray beam. Typically, the carrier medium is a lipidic cubic phase (LCP) media, which can also be used to nucleate and grow the crystals. However, despite the fact that the LCP is widely used with HVIs, the potential impact of the injection process on the LCP structure has not been reported and hence is not yet well understood. The self-assembled structure of the LCP can be affected by pressure, dehydration and temperature changes, all of which occur during continuous flow injection. These changes to the LCP structure may in turn impact the results of X-ray diffraction measurements from membrane protein crystals. To investigate the influence of HVIs on the structure of the LCP we conducted a study of the phase changes in monoolein/water and monoolein/buffer mixtures during continuous flow injection, at both atmospheric pressure and under vacuum. The reservoir pressure in the HVI was tracked to determine if there is any correlation with the phase behaviour of the LCP. The results indicated that, even though the reservoir pressure underwent (at times) significant variation, this did not appear to correlate with observed phase changes in the sample stream or correspond to shifts in the LCP lattice parameter. During vacuum injection, there was a three-way coexistence of the gyroid cubic phase, diamond cubic phase and lamellar phase. During injection at atmospheric pressure, the coexistence of a cubic phase and lamellar phase in the monoolein/water mixtures was also observed. The degree to which the lamellar phase is formed was found to be strongly dependent on the co-flowing gas conditions used to stabilize the LCP stream. A combination of laboratory-based optical polarization microscopy and simulation studies was used to investigate these observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Temporal and spatial characterization of a thermogenic, fault-controlled gas hydrate system, Woolsey Mound, Gulf of Mexico

Woolsey Mound, located at Mississippi Canyon Lease Block 118 (MC118), is the site of the Gulf of Mexico hydrate research consortium’s seafloor observatory, where gas hydrates outcrop at the seafloor. The presence of gas hydrates in the mound is confirmed directly by coring and indirectly by 3D seismic reflection data. Craters, pockmarks, chemosynthetic communities, and authigenic carbonates populate the seafloor at Woolsey Mound. Each crater is characterized by a network of shallow crestal faults that connect the hydrate mound to the underlying allochthonous salt body. We characterize the temporal and spatial evolution of gas hydrates at Woolsey Mound under natural perturbations using four collocated 3D seismic reflection data sets that span over 14 years. Data acquisition differences embedded in the data sets arising from variation in geometry, sample rate, and phase are minimized using the “cross-equalization” method. Our results indicate that hydrate formation and dissociation vary temporally and spatially in close connection to the shallow crestal faults. Evidence of gas hydrate dissociation is observed over a period of three years (2000–2003), where major dissociation occurred along the southern portion of the crestal fault in the southeast crater. The dissociation is less prominent in the southwest crater. Evidence of methane venting is observed between 2000 and 2010, which is mostly concentrated in the southeast crater. The residual amplitude anomalies observed between 2000 and 2014 in the mound are mostly positive, implying that the methane venting had increased significantly. The positive anomalies are correlated with the methane seepage recorded in 2011. Our results indicate the evolution of a fault-controlled gas hydrate system in the northern Gulf of Mexico, which would aid in assessing its impact on the seafloor.

Geochemistry & Geophysics↗
DOE OSTI2022

High-resolution mapping of phase-matching conditions in second-order nonlinear crystals

We demonstrate the spatial mapping of phase-matching conditions in nonlinear crystals using detuned second-harmonic generation. A beam-stabilization system cancels out the angular wobbling of the translation stages that scan the crystal under test in front of the static probe beam at the fundamental frequency. A submillimeter resolution over the full scanned aperture, 50 × 50 mm 2 , is demonstrated. The mapping of several partially deuterated potassium dihydrogen phosphate (DKDP) crystals reveals the spatially nonuniform phase-matching conditions due to internal variations in crystal properties and high-frequency surface variations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Achieving balanced execution through runtime detection of performance variation

Systems, apparatuses, and methods for achieving balanced execution in a multi-node cluster through runtime detection of performance variation are described. During a training phase, performance counters and an amount of time spent waiting for synchronization is monitored for a plurality of tasks for each node of the multi-node cluster. These values are utilized to generate a model which correlates the values of the performance counters to the amount of time spent waiting for synchronization. Once the model is built, the values of the performance counters are monitored for a period of time at the start of each task, and these values are input into the model. The model generates a prediction of whether a given node is on the critical path. If the given node is predicted to be on the critical path, the power allocation of the given node is increased.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

TensorFlow Quantum: A Software Framework for Quantum Machine Learning

We introduce TensorFlow Quantum (TFQ), an open source library for the rapid prototyping of hybrid quantum-classical models for classical or quantum data. This framework offers high-level abstractions for the design and training of both discriminative and generative quantum models under TensorFlow and supports high-performance quantum circuit simulators. We provide an overview of the software architecture and building blocks through several examples and review the theory of hybrid quantum-classical neural networks. We illustrate TFQ functionalities via several basic applications including supervised learning for quantum classification, quantum control, simulating noisy quantum circuits, and quantum approximate optimization. Moreover, we demonstrate how one can apply TFQ to tackle advanced quantum learning tasks including meta-learning, layerwise learning, Hamiltonian learning, sampling thermal states, variational quantum eigensolvers, classification of quantum phase transitions, generative adversarial networks, and reinforcement learning. We hope this framework provides the necessary tools for the quantum computing and machine learning research communities to explore models of both natural and artificial quantum systems, and ultimately discover new quantum algorithms which could potentially yield a quantum advantage.

Broughton, Michael↗
DOE OSTI2021

Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions

Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this bias reduced the entropy of mixing below its ideal value. Sufficiently strong bias leads to symmetry-breaking phase transitions. Here, we apply the cluster variation method to explore solid solutions on body centered cubic lattices in the context of two specific compounds that exhibit opposite ordering trends. Employing density functional theory to model the energetics, we show that CuZn exhibits an order-disorder transition to the CsCl prototype structure, while AlLi instead takes the NaTl prototype structure, and we evaluate their temperature-dependent order parameters, correlations and entropies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase equilibria of advanced technology uranium silicide-based nuclear fuel

The phases in uranium-silicide binary system were evaluated in regards to their stabilities, phase boundaries, crystal structures, and phase transitions. The results from this study were used in combination with a well assessed literature to optimize the U-Si phase diagram using the CALPHAD method. A thermodynamic database was developed, which could be used to guide nuclear fuel fabrication, could be incorporated into other nuclear fuel thermodynamic databases, or could be used to generate data required by fuel performance codes to model fuel behavior in normal or off-normal reactor operations. The U 3 Si 2 and U 3 Si 5 phases were modeled using the Compound Energy Formalism model with 3 sublattices to account for the variation in composition. The crystal structure used for the USi phase was the tetragonal with an I4/mmm space. Above 450°C, the U 3 Si 5 phase was modeled. The composition of the USi 2 phase was adjusted to USi 1.84 . The calculated invariant reactions and the enthalpy of formation for the stoichiometric phases were in agreement with experimental data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗