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DOE OSTI2024

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Shuttle Ku-band and S-band communications implementation study

Various aspects of the shuttle orbiter S-band network communication system, the S-band payload communication system, and the Ku-band communication system are considered. A method is proposed for obtaining more accurate S-band antenna patterns of the actual shuttle orbiter vehicle during flight because the preliminary antenna patterns using mock-ups are not realistic that they do not include the effects of additional appendages such as wings and tail structures. The Ku-band communication system is discussed especially the TDRS antenna pointing accuracy with respect to the orbiter and the modifications required and resulting performance characteristics of the convolutionally encoded high data rate return link to maintain bit synchronizer lock on the ground. The TDRS user constraints on data bit clock jitter and data asymmetry on unbalanced QPSK with noisy phase references are included. The S-band payload communication system study is outlined including the advantages and experimental results of a peak regulator design built and evaluated by Axiomatrix for the bent-pipe link versus the existing RMS-type regulator. The nominal sweep rate for the deep-space transponder of 250 Hz/s, and effects of phase noise on the performance of a communication system are analyzed.

Dodds, J. G.↗

DOE OSTI2024

Axion detection via superfluid 3 He ferromagnetic phase and quantum measurement techniques

We propose to use the nuclear spin excitation in the ferromagnetic A 1 phase of the superfluid 3 He for the axion dark matter detection. This approach is striking in that it is sensitive to the axion-nucleon coupling, one of the most important features of the QCD axion introduced to solve the strong CP problem. We review a quantum mechanical description of the nuclear spin excitation and apply it to the estimation of the axion-induced spin excitation rate. We also describe a possible detection method of the spin excitation in detail and show that the combination of the squeezing of the final state with the Josephson parametric amplifier and the homodyne measurement can enhance the sensitivity. It turns out that this approach gives good sensitivity to the axion dark matter with the mass of $\mathcal{O}$(1) μeV depending on the size of the external magnetic field. We estimate the parameters of experimental setups, e.g., the detector volume and the amplitude of squeezing, required to reach the QCD axion parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Moment method and continued fraction expansion in Floquet operator Krylov space

Recursion methods such as Krylov techniques map complex dynamics to an effective noninteracting problem in one dimension. For example, the operator Krylov space for Floquet dynamics can be mapped to the dynamics of an edge operator of the one-dimensional Floquet inhomogeneous transverse field Ising model (ITFIM), where the latter, after a Jordan-Wigner transformation, is a Floquet model of noninteracting Majorana fermions and the couplings correspond to Krylov angles. We present an application of this showing that a moment method exists where given an autocorrelation function, one can construct the corresponding Krylov angles and from that the corresponding Floquet ITFIM. Consequently, when no solutions for the Krylov angles are obtained, it indicates that the autocorrelation is not generated by unitary dynamics. We highlight this by studying certain special cases: stable m-period dynamics derived using the method of continued fractions, exponentially decaying, and power-law decaying stroboscopic dynamics. Remarkably, our examples of stable m-period dynamics correspond to m-period edge modes for the Floquet ITFIM where, deep in the chain, the couplings correspond to a critical phase. Furthermore our results pave the way to engineer Floquet systems with desired properties of edge modes and also provide examples of persistent edge modes in gapless Floquet systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Thermal Conductivity of a Novel Salt-Hydrogel Complex as a Phase Change Material for Building Thermal Management

Use of electricity for space heating, ventilation and air conditioning in buildings may be better managed through temporary energy storage. Compared with electrochemical storage, the levelized cost of thermal energy storage systems can be lower depending on geographical location and thermophysical properties [1]. In any phase change material (PCM), the rate of absorption and release of thermal energy increases with higher thermal conductivity [2]. However, leading PCMs like paraffin waxes have thermal conductivities on the order of 0.1 W/mK. Glauber’s salt, a salt hydrate, possesses a relatively high thermal conductivity but suffers from supercooling and phase segregation. Research has shown that polymer-based composites with salt hydrates can prevent phase segregation and limit supercooling over hundreds of cycles [3] though the thermal conductivity of the composite may be reduced leading to low energy storage rates. Here, we report thermal conductivity measurements on polymer hydrogels which are stable in solutions of Glauber’s salt. To measure thermal conductivity of soft gels, we use a 3-omega method [4] where heat flows bidirectionally through a substrate below and through a gel placed on top. This suits measurements of both gels and liquids unlike transient plane heat source or transient hot wire methods. We report measurements of thermal conductivity of salt-hydrogel complexes as a function of temperature, cross-linking and salt concentration. In addition, we present modeling of thermal conductivity of sodium sulfate solutions with available theories. We finally employ polarized optical microscopy to observe inside the transparent hydrogel networks, showing that precipitating crystals may influence thermal conductivity measurements for high salt concentrations. Our thermal conductivity results combined with enthalpy of phase change, mass density and specific heat are essential to accurately design thermal storage systems for energy-efficient buildings.

composite, thermal conductivity↗

NASA NTRS1995

Boundary layer transition studies

A small-scale wind tunnel previously used for turbulent boundary layer experiments was modified for two sets of boundary layer transition studies. The first study concerns a laminar separation/turbulent reattachment. The pressure gradient and unit Reynolds number are the same as the fully turbulent flow of Spalart and Watmuff. Without the trip wire, a laminar layer asymptotes to a Falkner & Skan similarity solution in the FPG. Application of the APG causes the layer to separate and a highly turbulent and approximately 2D mean flow reattachment occurs downstream. In an effort to gain some physical insight into the flow processes a small impulsive disturbance was introduced at the C(sub p) minimum. The facility is totally automated and phase-averaged data are measured on a point-by-point basis using unprecedently large grids. The evolution of the disturbance has been tracked all the way into the reattachment region and beyond into the fully turbulent boundary layer. At first, the amplitude decays exponentially with streamwise distance in the APG region, where the layer remains attached, i.e. the layer is viscously stable. After separation, the rate of decay slows, and a point of minimum amplitude is reached where the contours of the wave packet exhibit dispersive characteristics. From this point, exponential growth of the amplitude of the disturbance is observed in the detached shear layer, i.e. the dominant instability mechanism is inviscid. A group of large-scale 3D vortex loops emerges in the vicinity of the reattachment. Remarkably, the second loop retains its identify far downstream in the turbulent boundary layer. The results provide a level of detail usually associated with CFD. Substantial modifications were made to the facility for the second study concerning disturbances generated by Suction Holes for laminar flow Control (LFC). The test section incorporates suction through interchangeable porous test surfaces. Detailed studies have been made using isolated holes in the impervious test plate that used to establish the Blasius base flow. The suction is perturbed harmonically and data are averaged on the basis of the phase of the disturbance, for conditions corresponding to strong suction and without suction. The technique was enhanced by using up to nine multiple probes to reduce the experimental run-time. In both cases, 3D contour surfaces in the vicinity of the hole show highly 3D TS waves which fan out in the spanwise direction forming bow-shaped waves downstream. The case without suction has proved useful for evaluating calculation methods. With suction, the perturbations on the centerline are much stronger and decay less rapidly, while the TS waves in the far field are similar to the case without suction. Downstream, the contour surfaces of the TS waves develop spanwise irregularities which eventually form into clumps. The spanwise clumping is evidence of a secondary instability that could be associated with suction vortices. Designers of porous surfaces use Goldsmith's Criterion to minimize cross-stream interactions. It is shown that partial TS wave cancellation is possible, depending on the hole spacing, disturbance frequency and free-stream velocity. New high-performance Constant Temperature Hot-Wire Anemometers were designed and built, based on a linear system theory analysis that can be extended to arbitrary order. The motivation was to achieve the highest possible frequency reponse while ensuring overall system stability. The performance is equal to or superior to commercially available instruments at about 10% of the cost. Details, such as fabrication drawings and a parts list, have been published to enable the instrument to be construced by others.

Watmuff, Jonathan H.↗

NASA NTRS2010

Quality Control and Calibration of the Dual-Polarization Radar at Kwajalein, RMI

Weather radars, recording information about precipitation around the globe, will soon be significantly upgraded. Most of today s weather radars transmit and receive microwave energy with horizontal orientation only, but upgraded systems have the capability to send and receive both horizontally and vertically oriented waves. These enhanced "dual-polarimetric" (DP) radars peer into precipitation and provide information on the size, shape, phase (liquid / frozen), and concentration of the falling particles (termed hydrometeors). This information is valuable for improved rain rate estimates, and for providing data on the release and absorption of heat in the atmosphere from condensation and evaporation (phase changes). The heating profiles in the atmosphere influence global circulation, and are a vital component in studies of Earth s changing climate. However, to provide the most accurate interpretation of radar data, the radar must be properly calibrated and data must be quality controlled (cleaned) to remove non-precipitation artifacts; both of which are challenging tasks for today s weather radar. The DP capability maximizes performance of these procedures using properties of the observed precipitation. In a notable paper published in 2005, scientists from the Cooperative Institute for Mesoscale Meteorological Studies (CIMMS) at the University of Oklahoma developed a method to calibrate radars using statistically averaged DP measurements within light rain. An additional publication by one of the same scientists at the National Severe Storms Laboratory (NSSL) in Norman, Oklahoma introduced several techniques to perform quality control of radar data using DP measurements. Following their lead, the Topical Rainfall Measuring Mission (TRMM) Satellite Validation Office at NASA s Goddard Space Flight Center has fine-tuned these methods for specific application to the weather radar at Kwajalein Island in the Republic of the Marshall Islands, approximately 2100 miles southwest of Hawaii and 1400 miles east of Guam in the tropical North Pacific Ocean. This tropical oceanic location is important because the majority of rain, and therefore the majority of atmospheric heating, occurs in the tropics where limited ground-based radar data are available.

Marks, David A.↗

NASA NTRS2018

The SPACE Computer Code for Analyzing the International Space Station Electrical Power System: Past, Present, and Future

The System Power Analysis for Capability Evaluation (SPACE) computer code was initially developed by NASA in 1988 to assess the Space Station Freedom electric power system and later adapted to support contractor electrical power system capability analyses for the International Space Station (ISS). Over time, the code has supported many efforts such as ISS redesign activities in the early 1990s, assessment of time-phased loads against power system operating limits for future ISS assembly flights (including Certification of Flight Readiness reviews by the ISS program office), and determining the optimum solar array gimbal positions while respecting keep-out zones which minimize both solar array contamination and structural loads. The code has been validated by comparisons with ISS on-orbit data in multiple validation episodes. Recent updates to the code include the incorporation of a Lithium-Ion battery model in addition to the Nickel Hydrogen battery model and modifications to the solar array degradation model to better match on-orbit test results. SPACE has also been extended beyond the ISS to include modeling of the Orion Multi-Purpose Crew Vehicle electrical power system (SPACE-MPCV) and Mars Surface Electrical Power Systems (MSEPS). Portions of SPACE were integrated with a trajectory code to form a Solar Electric Propulsion Simulation (SEPSim), which can be used for analyzing solar electric propulsion missions. In addition, SPACE methods and subroutines have been adapted to a multitude of other projects. This paper summarizes the initial code development and subsequent code utilization in the context of the overall ISS program development and on-orbit operations. Recent updates and results from the code are discussed, including preliminary analyses for the Orion power system.

Electrical Power System↗

DOE OSTI2025

Effects of carbon substitution on magnetic properties and magnetocaloric effects in Mn 65-x Ga 17 C 18+x compounds

This study involved the tuning of the magnetic, magnetocaloric, and room-temperature structural properties of Mn 65-x Ga 17 C 18+x (0 ≤ x ≤ 4) compounds prepared using a high-energy ball milling (HEBM) technique. This study indicates that the crystal structure of all the compounds can be described as an anti-perovskite cubic structure with the Pm-3m space group and the crystal cell volume decreases with increasing carbon concentration. The system shows a first-order structural phase transition at a temperature T=T M between two cubic phases having different magnetic structures. The phases are characterized by antiferromagnetic (AFM) and ferromagnetic (FM) -like behavior at low (T < T M ) and high (T M > T) temperature regions, respectively. A suppression of the AFM phase was observed with increasing C concentration. The temperature-induced first-order transitions (FOTs) were found to possess a small thermal hysteresis in the magnetization (~2-3 K) in an applied magnetic field of H = 50 kOe. Magnetic entropy changes estimated from isothermal magnetization curves indicate that the largest value of the magnetic entropy change of |ΔS M | = 2.1 J kg -1 K -1 for x = 4 with ΔH = 50 kOe, with a relative cooling power (RCP) of ~190 J kg -1 . Furthermore, high-energy ball milling (HEBM), a scalable technique, has been demonstrated as a viable method to synthesize magnetocaloric materials with substantial RCP values.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Superconductivity found in meteorites

Meteorites can contain a wide range of material phases due to the extreme environments found in space and are ideal candidates to search for natural superconductivity. However, meteorites are chemically inhomogeneous, and superconducting phases in them could potentially be minute, rendering detection of these phases difficult. To alleviate this difficulty, we have studied meteorite samples with the ultrasensitive magnetic field modulated microwave spectroscopy (MFMMS) technique [J. G. Ramírez, A. C. Basaran, J. de la Venta, J. Pereiro, I. K. Schuller, Rep. Prog. Phys. 77, 093902 (2014)]. Here, we report the identification of superconducting phases in two meteorites, Mundrabilla, a group IAB iron meteorite [R. Wilson, A. Cooney, Nature 213, 274–275 (1967)] and GRA 95205, a ureilite [J. N. Grossman, Meteorit. Planet. Sci. 33, A221–A239 (1998)]. MFMMS measurements detected superconducting transitions in samples from each, above 5 K. By subdividing and remeasuring individual samples, grains containing the largest superconducting fraction were isolated. The superconducting grains were then characterized with a series of complementary techniques, including vibrating-sample magnetometry (VSM), energy-dispersive X-ray spectroscopy (EDX), and numerical methods. Finally, these measurements and analysis identified the likely phases as alloys of lead, indium, and tin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Acousto-optic signature analysis for inspection of the orbiter thermal protection tile bonds

The goal of this research is to develop a viable NDE technique for the inspection of orbiter thermal protection system (TPS) tile bonds. Phase 2, discussed here, concentrated on developing an empirical understanding of the bonded and unbonded vibration signatures of acreage tiles. Controlled experiments in the laboratory have provided useful information on the dynamic response of TPS tiles. It has been shown that several signatures are common to all the pedigree tiles. This degree of consistency in the tile-SIP (strain isolation pad) dynamic response proves that an unbond can be detected for a known tile and establish the basis for extending the analysis capability to arbitrary tiles for which there are no historical data. The field tests of the noncontacting laser acoustic sensor system, conducted at the Kennedy Space Center (KSC), investigated the vibrational environment of the Orbiter Processing Facility (OPF) and its effect on the measurement and analysis techniques being developed. The data collected showed that for orbiter locations, such as the body flap and elevon, the data analysis scheme, and/or the sensor, will require modification to accommodate the ambient motion. Several methods were identified for accomplishing this, and a solution is seen as readily achievable. It was established that the tile response was similar to that observed in the laboratory. Of most importance, however, is that the field environment will not affect the physics of the dynamic response that is related to bond condition. All of this information is fundamental to any future design and development of a prototype system.

Rodriguez, Julio G.↗

NASA NTRS2014

Impact-Induced Chondrule Deformation and Aqueous Alteration of CM2 Murchison

Deformed chondrules in CM2 Murchison have been found to define a prominent foliation [1,2] and lineation [3] in 3D using X-ray computed tomography (XCT). It has been hypothesized that chondrules in foliated chondrites deform by "squeezing" into surrounding pore space [4,5], a process that also likely removes primary porosity [6]. However, shock stage classification based on olivine extinction in Murchison is consistently low (S1-S2) [4-5,7] implying that significant intracrystalline plastic deformation of olivine has not occurred. One objective of our study is therefore to determine the microstructural mechanisms and phases that are accommodating the impact stress and resulting in relative displacements within the chondrules. Another question regarding impact deformation in Murchison is whether it facilitated aqueous alteration as has been proposed for the CMs which generally show a positive correlation between degree of alteration and petrofabric strength [7,2]. As pointed out by [2], CM Murchison represents a unique counterpoint to this correlation: it has a strong petrofabric but a relatively low degree of aqueous alteration. However, Murchison may not represent an inconsistency to the proposed causal relationship between impact and alteration, if it can be established that the incipient aqueous alteration post-dated chondrule deformation. Methods: Two thin sections from Murchison sample USNM 5487 were cut approximately perpendicular to the foliation and parallel to lineation determined by XCT [1,3] and one section was additionally polished for EBSD. Using a combination of optical petrography, SEM, EDS, and EBSD several chondrules were characterized in detail to: determine phases, find microstructures indicative of strain, document the geometric relationships between grain-scale microstructures and the foliation and lineation direction, and look for textural relationships of alteration minerals (tochilinite and Mg-Fe serpentine) that indicate timing of their formation relative to deformation event(s). Preliminary Results: Deformed chondrules are dominated by forsterite and clinoenstatite with lesser amounts of Fe-Mg serpentine, sulfides, and low calcium pyroxene. Olivine grains are commonly fractured but generally show sharp optical extinction. The pyroxene, in contrast, is not only fractured but also often displays undulose extinction. In addition, the clinoenstatite is frequently twinned but it is unclear whether the twins are the result of mechanical deformation or inversion from protoenstatite [8]. EBSD work is currently ongoing to determine if areas of higher crystallographic strain can be imaged and mapped, and to determine the pyroxene twin orientations. In regards to alteration, we have found evidence for post-deformation formation of tochilinite and Mg-Fe serpentine indicating that aqueous alteration has indeed post-dated the deformation of the chondrules.

Hanna, R. D.↗

NASA NTRS2016

Pick-and-Eat Salad-Crop Productivity, Nutritional Value, and Acceptability to Supplement the ISS Food System

The capability to grow nutritious, palatable food for crew consumption during spaceflight has the potential to provide health-promoting, bioavailable nutrients, enhance the dietary experience, and reduce launch mass as we move toward longer-duration missions. However, studies of edible produce during spaceflight have been limited, leaving a significant knowledge gap in the methods required to grow safe, acceptable, nutritious crops for consumption in space. Researchers from Kennedy Space Center, Johnson Space Center, Purdue University and ORBITEC have teamed up to explore the potential for plant growth and food production on the International Space Station (ISS) and future exploration missions. KSC, Purdue, and ORBITEC bring a history of plant and plant-microbial interaction research for ISS and for future bioregenerative life support systems. JSC brings expertise in Advanced Food Technology (AFT), Behavioral Health and Performance (BHP), and statistics. The Veggie vegetable-production system on the ISS offers an opportunity to develop a pick-and-eat fresh vegetable component to the ISS food system as a first step to bioregenerative supplemental food production. We propose growing salad plants in the Veggie unit during spaceflight, focusing on the impact of light quality and fertilizer formulation on crop morphology, edible biomass yield, microbial food safety, organoleptic acceptability, nutritional value, and behavioral health benefits of the fresh produce. The first phase of the project will involve flight tests using leafy greens, with a small Chinese cabbage variety, Tokyo bekana, previously down selected through a series of research tests as a suitable candidate. The second phase will focus on dwarf tomato. Down selection of candidate varieties have been performed, and the dwarf cultivar Red Robin has been selected as the test crop. Four light treatments and three fertilizer treatments will be tested for each crop on the ground, to down select to two light treatments and one fertilizer treatment to test on ISS. Our work will help define light colors, levels, and horticultural best practices to achieve high yields of safe, nutritious leafy greens and tomatoes to supplement a space diet of prepackaged food. Our final deliverable will be the development of growth protocols for these crops in a spaceflight vegetable production system. With this work, and potentially with other pending joint projects, we will continue the synergistic research to help close gaps in the human research roadmap, and enable humans to venture to Mars and beyond. This research was co-funded by the Human Research Program and Space Biology (MTL1075) in the ILSRA 2015 NRA call.

Behavioral Health↗

NASA NTRS2020

Probability of Decompression Sickness and Venous Gas Emboli from 49 NASA Hypobaric Chamber Tests with Reference to Exploration Atmosphere

Introduction: Decompression sickness (DCS) is a complex biophysical event; it combines human perception of pain, for instance, and the presence of a gas phase in the tissues. Living tissues are complex and dynamic. Micronuclei and later bubbles may or may not form given what appears to be the same conditions. Even when bubbles grow, symptoms may or may not develop under what appears to be the same conditions. Therefore, at this time it is appropriate to consider DCS as a probabilistic rather than a deterministic event. Methods: Probabilistic models about hypobaric DCS and venous gas emboli (VGE) require a large amount of quality research data, a definition of decompression dose using physical and physiologic variables, and a flexible analytical approach that can quantify the association between each outcome and all covariates of interest (assuming independence between DCS and VGE) and then ultimately be extended to acknowledge dependencies between DCS and VGE. Our DCS and VGE data are from 1,031 hypobaric decompressions from 1983 to 2016. A total of 577 humans participated in 49 hypobaric chamber tests to evaluate denitrogenation procedures used by astronauts in the Space Shuttle and International Space Station programs. We defined decompression dose as the ratio of computed nitrogen tension in a theoretical 360-minute half-time compartment to ambient pressure, which accounts for denitrogenation and exposure pressure as well as explanatory variables such as age, sex, body mass index, and the presence or absence of ambulation as part of exercise at the exposure pressure. A parametric survival model, using a log-logistic distribution, was used to quantify the time to development of DCS, VGE, and Grade IV VGE. Results: Our survival estimates are applicable to simple hypobaric decompressions, such as depressurizations in 5 to 30 minutes to exposure pressures between 4 and 10 pounds per square inch absolute (psia) and after minutes to hours of denitrogenation, either under resting or exercise conditions to accelerated denitrogenation. The regressions are applicable to exposures between 2 to 6 hours and under conditions of ambulation or no ambulation as part of exercise at the test pressure. We estimate that an exposure to 4.3 psia with simulated extravehicular activity (EVA) that includes ambulation after equilibration to the exploration atmosphere at 8.2 psia with a 34% oxygen atmosphere will result in 3.1% DCS (1.8% to 5.2 95% confidence interval), 23.2% VGE (16.7 to 31.2%), and 8.5% Grade IV VGE (4.7 to 14.7%) in equal samples of men and women exposed for 6 hours. Discussion: Probabilistic models for DCS, VGE, and Grade IV VGE can be used to inform those that plan future EVAs. Their applications are useful to quantify the risk of DCS and VGE in astronauts that perform EVAs in low-pressure space suits while in space or while exploring the surfaces of the moon or Mars.

Johnny Conkin↗

DOE OSTI2020

Glide-resolved photoemission spectroscopy: Measuring topological invariants in nonsymmorphic space groups

The two classes of 3D, time-reversal-invariant insulators are known to subdivide into four classes in the presence of glide symmetry. Here, we extend this classification of insulators to include glide-symmetric Weyl metals and find a finer $\mathbb{Z}_4 ⊕\mathbb {Z}$ classification. We further elucidate the smoking-gun experimental signature of each class in the photoemission spectroscopy of surface states. Measuring the $\mathbb{Z}_4$ topological invariant by photoemission relies on identifying the glide representation of the initial Bloch state before photoexcitation—we show how this is accomplished with relativistic selection rules, combined with standard spectroscopic techniques to resolve both momentum and spin. In this work, our method relies on a spin-momentum locking that is characteristic of all glide-symmetric solids (inclusive of insulators and metals in trivial and topological categories). As an orthogonal application, given a glide-symmetric solid with an ideally symmetric surface, we may utilize this spin-momentum locking to generate a source of fully spin-polarized photoelectrons, which have diverse applications in solid-state spectroscopy. Our ab initio calculations predict Ba 2 Pb, stressed Na 3 Bi, and KHgSb to realize all three, nontrivial insulating phases in the $\mathbb{Z}_4$ classification.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Automated characterization of spatial and dynamical heterogeneity in supercooled liquids via implementation of machine learning

Abstract A computational approach by an implementation of the principle component analysis (PCA) with K -means and Gaussian mixture (GM) clustering methods from machine learning algorithms to identify structural and dynamical heterogeneities of supercooled liquids is developed. In this method, a collection of the average weighted coordination numbers ( W C N s ‾ ) of particles calculated from particles’ positions are used as an order parameter to build a low-dimensional representation of feature (structural) space for K -means clustering to sort the particles in the system into few meso-states using PCA. Nano-domains or aggregated clusters are also formed in configurational (real) space from a direct mapping using associated meso-states’ particle identities with some misclassified interfacial particles. These classification uncertainties can be improved by a co-learning strategy which utilizes the probabilistic GM clustering and the information transfer between the structural space and configurational space iteratively until convergence. A final classification of meso-states in structural space and domains in configurational space are stable over long times and measured to have dynamical heterogeneities. Armed with such a classification protocol, various studies over the thermodynamic and dynamical properties of these domains indicate that the observed heterogeneity is the result of liquid–liquid phase separation after quenching to a supercooled state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Dynamical structure factors of warm dense matter from time-dependent orbital-free and mixed-stochastic-deterministic density functional theory

Abstract We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using time-dependent orbital-free density functional theory (TD-OF-DFT) and mixed-stochastic-deterministic (mixed) Kohn Sham TD-DFT (KS TD-DFT). WDM is an intermediate phase of matter found in planetary cores and laser-driven experiments, where the accurate calculation of the DSF is critical for interpreting x-ray Thomson scattering measurements. Traditional TD-DFT methods, while highly accurate, are computationally expensive, motivating the exploration of TD-OF-DFT and mixed TD-KS-DFT as more efficient alternatives. We applied these methods to experimentally measured WDM systems, including solid-density aluminum and beryllium, compressed beryllium, and carbon–hydrogen mixtures. Our results show that TD-OF-DFT requires a dynamical kinetic energy potential in order to qualitatively capture the plasmon response. Additionally, it struggles with capturing bound electron contributions. In contrast, mixed TD-KS-DFT offers greater accuracy in distinguishing bound and free electron effects, aligning well with experimental data, though at a higher computational cost. This study highlights the trade-offs between computational efficiency and accuracy, demonstrating that TD-OF-DFT remains a valuable tool for rapid scans of parameter space, while mixed TD-KS-DFT should be preferred for high-fidelity simulations. Our findings provide insight into the future development of DFT methods for WDM and suggest potential improvements for TD-OF-DFT.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Goodard Space Flight Center/Wallops Flight Facility airborne geoscience support capability

Goddard Space Flight Center's Wallops Facility (GSFC/WFF), operates six aircraft which are used as airborne geoscience platforms. The aircraft complement consists of two UH-1B helicopters, one twin engine Skyvan, one twin jet T-39, and two four engine turboprop aircraft (P-3 and Electra) offering the research community a wide range of payload, altitude, speed, and range capabilities. WFF's support to a principal investigator include mission planning of all supporting elements, installation of equipment on the aircraft, fabrication of brackets, and adapters as required to adapt payloads to the aircraft, and planning of mission profiles to meet science objectives. The flight regime includes local, regional, and global missions. The WFF aircraft serve scientists at GSFC, other NASA centers, other government agencies, and universities. The WFF mode of operation features the walk on method of conducting research projects. The principal investigator requests aircraft support by letter to WFF and after approval is granted, works with the assigned mission manager to plan all phases of project support. The instrumentation is installed in WFF electronics racks, mounted on the aircraft, the missions are flown, and the equipment is removed when the scientific objectives are met. The principal investigator reimburses WFF for each flight hours, any overtime and travel expenses generated by the project, and for other mission-related expenses such as aircraft support services required at deployment bases.

Navarro, Roger L.↗