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Results for “specific phase transitions”

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NASA NTRS2014

The Impacts of Microphysics and Planetary Boundary Layer Physics on Model Simulations of U. S. Deep South Summer Convection

Inspection of output from various configurations of high-resolution, explicit convection forecast models such as the Weather Research and Forecasting (WRF) model indicates significant sensitivity to the choices of model physics parameterizations employed. Some of the largest apparent sensitivities are related to the specifications of the cloud microphysics and planetary boundary layer physics packages. In addition, these sensitivities appear to be especially pronounced for the weakly-sheared, multicell modes of deep convection characteristic of the Deep South of the United States during the boreal summer. Possible ocean-land sensitivities also argue for further examination of the impacts of using unique ocean-land surface initialization datasets provided by the NASA Short-term Prediction Research and Transition (SPoRT Center to select NOAA/NWS weather forecast offices. To obtain better quantitative understanding of these sensitivities and also to determine the utility of the ocean-land initialization data, we have executed matrices of regional WRF forecasts for selected convective events near Mobile, AL (MOB), and Houston, TX (HGX). The matrices consist of identically initialized WRF 24-h forecasts using any of eight microphysics choices and any of three planetary boundary layer choices. The resulting 24 simulations performed for each event within either the MOB or HGX regions are then compared to identify the sensitivities of various convective storm metrics to the physics choices. Particular emphasis is placed on sensitivities of precipitation timing, intensity, and coverage, as well as amount and coverage of lightning activity diagnosed from storm kinematics and graupel in the mixed phase layer. The results confirm impressions gleaned from study of the behavior of variously configured WRF runs contained in the ensembles produced each spring at the Center for the Analysis and Prediction of Storms, but with the benefit of more straightforward control of the physics package choices. The design of the experiments thus allows for more direct interpretation of the sensitivities to each possible physics combination. The results should assist forecasters in their efforts to anticipate and correct for possible biases in simulated WRF convection patterns, and help the modeling community refine their model parameterizations.

McCaul, E. W., Jr.↗

DOE OSTI2025

Quantum geometry embedded in unitarity of evolution: Revealing its impacts as geometric oscillation and dephasing in spin resonance and crystal bands

Quantum Hall effects provide intuitive ways of revealing the topology in crystals, i.e., each quantized “step” represents a distinct topological state. Here, we seek a counterpart for “visualizing” quantum geometry, which is a broader concept. Here we show how geometry emerges in quantum as an intrinsic consequence of unitary evolution, composing a framework compatible with quantum metric and independent of specific details or approximations, suggesting quantum geometry may have widespread applicability. Indeed, we exemplify geometric observables, such as oscillation, dephasing, in magnetic resonance or band driving scenarios. Anomalies, supported by both analytic and numerical solutions, underscore the advantages of adopting a geometric perspective, potentially yielding distinguishable experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Temperature-dependent changes in gas chromatographic separation metrics for trihexyl(tetradecyl)phosphonium-based ionic liquid stationary phases and comparison to conventional polysiloxane stationary phases

Here, to assess whether the trihexyl(tetradecyl)phosphonium chloride ([P 66614 + ][Cl - ]) ionic liquid (IL), employed as a gas chromatographic stationary phase, exhibits temperature-dependent phase transitions or structural heterogeneity, retention thermodynamics for probe molecules of varied chemical structure were investigated by gas chromatography (GC) over the temperature range of 25 to 64 °C using van’t Hoff analysis. All van’t Hoff plots for n-alkanes (C8–C12) and other probe analytes were linear, indicating the absence of detectable phase-transition behavior. The [P 66614 + ][Cl - ] IL was further compared with the [P 66614 + ] bis[(trifluoromethyl)sulfonyl]imide ([P 66614 + ][NTf 2 - ]) IL and commercial polysiloxane stationary phases in terms of temperature-dependent resolution behavior and chromatographic selectivity over the temperature range of 28–52 °C. The resolution factors of analytes in mixtures obtained using gas chromatography–mass spectrometry (GC–MS) and the summation of resolution values decreased smoothly with temperature on both IL stationary phases and on the dimethylphenylcyano-substituted polymeric stationary phase (OV-1701), whereas the poly(50% diphenyl/50% dimethyl siloxane) stationary phase (SPB-50) exhibited irregularities in its temperature-dependent summation of resolution profile, showing a distinct maximum in the temperature range of 34–40 °C. Selectivity values for the IL stationary phases were largely determined by the anion, with the [P 66614 + ][Cl - ] IL providing enhanced separation between polar and aromatic analytes, while the [P 66614 + ][NTf 2 - ] IL favored dispersive and π-π interactions that resulted in a reversal of elution order for some aliphatic–aromatic and alkyne-containing analyte pairs. Capillary columns prepared using different surface activation methods and coated with identical [P 66614 + ][Cl - ] IL stationary phase showed indistinguishable temperature-dependent trends in summation of resolution value and selectivity. An evaluation of analyte-specific selectivity provides insight into the characteristic separation behavior of the stationary phases and enables identification of analyte classes that are more efficiently separated on the [P 66614 + ]-based IL stationary phases compared to conventional stationary phase materials.

Chromatographic selectivity↗

NASA NTRS2012

Highlights from a Mach 4 Experimental Demonstration of Inlet Mode Transition for Turbine-Based Combined Cycle Hypersonic Propulsion

NASA is focused on technologies for combined cycle, air-breathing propulsion systems to enable reusable launch systems for access to space. Turbine Based Combined Cycle (TBCC) propulsion systems offer specific impulse (Isp) improvements over rocket-based propulsion systems in the subsonic takeoff and return mission segments along with improved safety. Among the most critical TBCC enabling technologies are: 1) mode transition from the low speed propulsion system to the high speed propulsion system, 2) high Mach turbine engine development and 3) innovative turbine based combined cycle integration. To address these challenges, NASA initiated an experimental mode transition task including analytical methods to assess the state-of-the-art of propulsion system performance and design codes. One effort has been the Combined-Cycle Engine Large Scale Inlet Mode Transition Experiment (CCE-LIMX) which is a fully integrated TBCC propulsion system with flowpath sizing consistent with previous NASA and DoD proposed Hypersonic experimental flight test plans. This experiment was tested in the NASA GRC 10 by 10-Foot Supersonic Wind Tunnel (SWT) Facility. The goal of this activity is to address key hypersonic combined-cycle engine issues including: (1) dual integrated inlet operability and performance issues-unstart constraints, distortion constraints, bleed requirements, and controls, (2) mode-transition sequence elements caused by switching between the turbine and the ramjet/scramjet flowpaths (imposed variable geometry requirements), and (3) turbine engine transients (and associated time scales) during transition. Testing of the initial inlet and dynamic characterization phases were completed and smooth mode transition was demonstrated. A database focused on a Mach 4 transition speed with limited off-design elements was developed and will serve to guide future TBCC system studies and to validate higher level analyses.

Foster, Lancert E.↗

NASA NTRS1988

Evolution of polar stratospheric clouds during the Antarctic winter

The occurrence of Polar Stratospheric Clouds (PSCs), initially inferred from satellite measurements of solar extinction, have now also been noted by the recent scientific expeditions in the Antarctic. The presence of such clouds in the Antarctic has been postulated to play a significant role in the depletion of ozone during the transition from winter to spring. The mechanisms suggested involve both dynamical and chemical processes which, explicity or implicitly, are associated with the ice particles constituting the PSCs. It is, thus, both timely and necessary to investigate the evolution of these clouds and ascertain the nature and magnitude of their influences on the state of the Antarctic stratosphere. To achieve these objectives, a detailed microphysical model of the processes governing the growth and sublimation of ice particles in the polar stratosphere was developed, based on the investigations of Ramaswamy and Detwiler. The present studies focus on the physical processes that occur at temperatures below those required for the onset of ice deposition from the vapor phase. Once these low temperatures are attained, the deposition of water vapor onto nucleation particles becomes extremely significant. First, the factors governing the magnitude of growth and the growth rate of ice particles at various altitudes are examined. Second, the ice phase mechanisms are examined in the context of a column model with altitudes ranging from 100 to 5 mb pressure levels. The column microphysical model was used to perform simulations of the cloud evolution, using the observed daily temperatures. The effect due to the growth of the particles on the radiation fields are also investigated using a one dimensional radiative transfer model. Specifically, the perturbations in the longwave cooling and that in the shortwave heating for the late winter/early spring time period are analyzed.

Ramaswamy, V.↗

DOE OSTI2023

Adaptive Pore Opening to Form Tailored Adsorption Sites in a Cooperatively Flexible Framework Enables Record Inverse Propane/Propylene Separation

A proposed low-energy alternative to the separation of alkanes from alkenes by energy-intensive cryogenic distillation is separation by porous adsorbents. Unfortunately, most adsorbents preferentially take up the desired, high-value major component alkene, requiring frequent regeneration. Adsorbents with inverse selectivity for the minor component alkane would enable the direct production of purified, reagent-grade alkene, greatly reducing global energy consumption. However, such materials are exceedingly rare, especially for propane/propylene separation. Here, we report that through adaptive and spontaneous pore size and shape adaptation to optimize an ensemble of weak noncovalent interactions, the structurally responsive metal-organic framework CdIF-13 (sod-Cd(benzimidazolate) 2 ) exhibits inverse selectivity for propane over propylene with record-setting separation performance under industrially relevant temperature, pressure, and mixture conditions. Powder synchrotron X-ray diffraction measurements combined with first-principles calculations yield atomic-scale insight and reveal the induced fit mechanism of adsorbate-specific pore adaptation and ensemble interactions between ligands and adsorbates. Dynamic column breakthrough measurements confirm that CdIF-13 displays selectivity under mixed-component conditions of varying ratios, with a record measured selectivity factor of α ≈ 3 at 95:5 propylene:propane at 298 K and 1 bar. When sequenced with a low-cost rigid adsorbent, we demonstrated the direct purification of propylene under ambient conditions. In conclusion, this combined atomic-level structural characterization and performance testing firmly establishes how cooperatively flexible materials can be capable of unprecedented separation factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Fuel Property Effects on Stochastic Preignition Events During Engine Load Transitions

Stochastic preignition (SPI) is an abnormal combustion phenomenon that can cause catastrophic engine damage. There have been several proposed mechanisms of SPI, where a uniform source is still not certain, however, SPI tendencies have been shown to be influenced by engine operating conditions, oil composition, engine age, and fuel chemical and physical properties. Laboratory research and testing for SPI propensity is challenging given the stochastic nature of events, as well as the potential for significant degradation of the engine platform and measuring equipment over time. Thus, SPI specific experiments are generally conducted under either sustained or cyclic patterning of steady-state operating conditions to avoid the influence of transient engine boundary conditions on test parameters of interest (e.g. oil additive package, fuel properties, engine speed/load, etc.). In this work a cyclically varying SPI test sequence involves a 5 min engine warmup period at a low engine load of around 4 bar gross indicated mean effective pressure (IMEPg), followed by a transition to high load (~20 bar IMEPg) at a constant 2000 rev/min engine speed for a total of 25 min. This individual test sequence load schedule is then sequentially repeated 10 times to generate significant statistical data for analysis. This work examines the influence of fuel chemical and physical properties on SPI tendency during the unsteady portion of the 10-cycle sequence (the first 5 min of the high load operation in each sequence of the loading cycle) which has been discarded from previous analyses due to the uncertainty in engine operating and thermal boundary conditions. Results from this analysis suggest an increasing trend in the ratio of SPI events during the unsteady test period relative to the steady test period with increasing fuel Reid Vapor Pressure (RVP), implying differences in uncontrolled ignition source terms, possibly from, fuel wall interactions and retention during the load transition phase of the test.

Splitter, Derek [ORNL] (ORCID:0000000174044047)↗

DOE OSTI2023

Development of HPC based phase field simulations tool for modification of alloy morphology to enhance material properties during additive manufacturing (AM) process

Currently, additive manufacturing (AM) technology is extensively used to manufacture aerospace components because of the unique advantages of the technique in producing custom designs, complex geometries in a near-net fashion that significantly reduces the manufacturing cost, and improved energy efficiency. However, the thermodynamic properties of existing aerospace alloys and the thermal conditions that prevail in most of the powder-bed based additive manufacturing processes lead to undesirable columnar / columnar-dendritic microstructures that promote solidification cracking during the process, and the development of anisotropy in the mechanical properties of the as-built components. Time consuming, energy-intensive post AM treatments are required to recover the mechanical properties of the wrought components for which the existing alloy compositions were designed for. However, novel alloy compositions, that exploit the AM thermal conditions to produce fine, equiaxed grain structures in the as-built condition, with mechanical properties equal to or exceeding those of the wrought work-horse alloy, Ti-6Al-4V has recently been demonstrated in Ti-Cu alloys. Significant energy savings up to 66% can be obtained for a typical aerospace component through digitally designing the AM process, process parameters, and alloy composition. The current project focused on developing a fundamental understanding of the evolution of the columnar to equiaxed transition (CET) occurring during solidification under AM thermal conditions in Ti-Cu and Ti-Cu-X alloys using high-fidelity phase field (PF) simulations using the leadership class computing facilities that exist in the national laboratories. The simulations were able to capture the effect of alloy and process conditions on CET, and clearly showed the beneficial effect of a ternary solute addition to Ti-Cu binary alloys on CET. The simulations indicated that bulk nucleation in the liquid ahead of the solidifying epitaxial front was promoted by a large, transient, thermal undercooling promoted by the mismatch between the growth rate of the dendrite tips in the epitaxial front and the imposed solidification rate. AM experiments performed at Raytheon Technologies Research Center using the same thermal conditions used in the PF simulations indicated the formation of equiaxed grains, although the grain size was bigger than the ones reported in the literature. On the other hand, the equiaxed grain size predicted by PF simulations were smaller than the grain size of Ti-Cu alloys reported in the literature. The industry will follow up the existing work in a future program that would involve further optimization of the process for the Ti-Cu-X alloys to demonstrate the application of the process and the alloy to a specific aerospace component.

36 MATERIALS SCIENCE↗

NASA NTRS2011

NASA's UAS NAS Access Project

The vision of the Unmanned Aircraft System (UAS) Integration in the National Airspace System (NAS) Project is "A global transportation system which allows routine access for all classes of UAS." The goal of the UAS Integration in the NAS Project is to "contribute capabilities that reduce technical barriers related to the safety and operational challenges associated with enabling routine UAS access to the NAS." This goal will be accomplished through a two-phased approach based on development of system-level integration of key concepts, technologies and/or procedures, and demonstrations of integrated capabilities in an operationally relevant environment. Phase 1 will take place the first two years of the Project and Phase 2 will take place the following three years. The Phase 1 and 2 technical objectives are: Phase 1: Developing a gap analysis between current state of the art and the Next Generation Air Transportation System (NextGen) UAS Concept of Operations . Validating the key technical areas identified by this Project . Conducting initial modeling, simulation, and flight testing activities . Completing Sub-project Phase 1 deliverables (spectrum requirements, comparative analysis of certification methodologies, etc.) and continue Phase 2 preparation (infrastructure, tools, etc.) Phase 2: Providing regulators with a methodology for developing airworthiness requirements for UAS, and data to support development of certifications standards and regulatory guidance . Providing systems-level, integrated testing of concepts and/or capabilities that address barriers to routine access to the NAS. Through simulation and flight testing, address issues including separation assurance, communications requirements, and human systems integration in operationally relevant environments. The UAS in the NAS Project will demonstrate solutions in specific technology areas, which will address operational/safety issues related to UAS access to the NAS. Since the resource allocation for this Project is limited ($150M over the five years), the focus is on reducing the technical barriers where NASA has unique capabilities. As a result, technical areas, such as Sense and Avoid (SAA) and beyond line of sight command and control will not be addressed. While these are critical barriers to UAS access, currently, there is a great deal of global effort being exercised to address these challenge areas. Instead, specific technology development in areas where there is certainty that NASA can advance the research to high technology readiness levels will be the Project's focus. Specific sub-projects include Separation Assurance, Human Systems Integration, Communications, Certification, and Integrated Test and Evaluation. Each sub-project will transfer technologies to relevant key stakeholders and decision makers through research transition teams, technology forums, or through other analogous means.

Johnson, Charles W.↗

DOE OSTI2026

Performance Evaluation of a Microgrid System with Grid-Forming and Grid-Following Inverters with Diesel Generators: Insights From Hardware Experiments

This paper presents a comprehensive performance evaluation of a microgrid system integrating grid-forming (GFM) inverters, grid-following (GFL) inverters, and a diesel generator, focusing on their interactions and behavior under various dynamic events. The study is conducted using a pure hardware setup comprising two GFM inverters, one GFL inverter, a diesel generator, load banks, a point of common coupling (PCC), and an emulated main grid. The evaluation specifically examines dynamic scenarios, including voltage jumps, phase jumps, rate of change of frequency (ROCOF), synchronization, and islanding operations, which pose critical challenges to system stability. Among all the tests conducted, the overloading and phase jump tests proved to be the most challenging. The capacity of the DC side is crucial for withstanding overloading and grid disturbance tests; otherwise, GFM inverters frequently trip due to DC undervoltage. Throughout all grid disturbance tests, the diesel generator consistently stands out as the most robust and reliable GFM unit in the system. Overall, insights from these hardware experiments shed light on the response characteristics of different generation types during grid disturbances and identify potential stability concerns in such hybrid microgrid systems.

14 SOLAR ENERGY↗

NASA NTRS2013

The Herschel* PEP-HERMES Luminosity Function- I. Probing the Evolution of PACS Selected Galaxies to z approx. equal to 4

We exploit the deep and extended far-IR data sets (at 70, 100 and 160 μm) of the Herschel Guaranteed Time Observation (GTO) PACS Evolutionary Probe (PEP) Survey, in combination with the Herschel Multi-tiered Extragalactic Survey data at 250, 350 and 500 μm, to derive the evolution of the rest-frame 35-, 60-, 90- and total infrared (IR) luminosity functions (LFs) up to z ∼ 4.We detect very strong luminosity evolution for the total IR LF (LIR ∝ (1 + z)(sup 3.55 +/- 0.10) up to z ∼ 2, and ∝ (1 + z)(sup 1.62 +/- 0.51) at 2 less than z less than approximately 4) combined with a density evolution (∝ (1 + z)(sup −0.57 +/- 0.22) up to z ∼ 1 and ∝ (1 + z)(sup −3.92 +/- 0.34) at 1 less than z less than approximately 4). In agreement with previous findings, the IR luminosity density (ρIR) increases steeply to z ∼ 1, then flattens between z ∼ 1 and z ∼ 3 to decrease at z greater than approximately 3. Galaxies with different spectral energy distributions, masses and specific star formation rates (SFRs) evolve in very different ways and this large and deep statistical sample is the first one allowing us to separately study the different evolutionary behaviours of the individual IR populations contributing to ρIR. Galaxies occupying the well-established SFR-stellar mass main sequence (MS) are found to dominate both the total IR LF and ρIR at all redshifts, with the contribution from off-MS sources (≥0.6 dex above MS) being nearly constant (∼20 per cent of the total ρIR) and showing no significant signs of increase with increasing z over the whole 0.8 < z <2.2 range. Sources with mass in the range 10 ≤ log(M/solar mass) ≤ 11 are found to dominate the total IR LF, with more massive galaxies prevailing at the bright end of the high-z (greater than approximately 2) LF. A two-fold evolutionary scheme for IR galaxies is envisaged: on the one hand, a starburst-dominated phase in which the Super Massive Black Holes (SMBH) grows and is obscured by dust (possibly triggered by a major merging event), is followed by an AGN-dominated phase, then evolving towards a local elliptical. On the other hand, moderately star-forming galaxies containing a low-luminosity AGN have various properties suggesting they are good candidates for systems in a transition phase preceding the formation of steady spiral galaxies.

Herschel↗

DOE OSTI2024

Probabilistic measures for biological adaptation and resilience

This paper introduces an approach to quantifying ecological resilience in biological systems, particularly focusing on noisy systems responding to episodic disturbances with sudden adaptations. Incorporating concepts from nonequilibrium statistical mechanics, we propose a measure termed “ecological resilience through adaptation,” specifically tailored to noisy, forced systems that undergo physiological adaptation in the face of stressful environmental changes. Randomness plays a key role, accounting for model uncertainty and the inherent variability in the dynamical response among components of biological systems. Our measure of resilience is rooted in the probabilistic description of states within these systems and is defined in terms of the dynamics of the ensemble average of a model-specific observable quantifying success or well-being. Our approach utilizes stochastic linear response theory to compute how the expected success of a system, originally in statistical equilibrium, dynamically changes in response to a environmental perturbation and a subsequent adaptation. Importantly, the resulting mathematical derivations allow for the estimation of resilience in terms of ensemble averages of simulated or experimental data. Finally, through a simple but clear conceptual example, we illustrate how our resilience measure can be interpreted and compared to other existing frameworks in the literature. The methodology is general but inspired by applications in plant systems, with the potential for broader application to complex biological processes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Time-Resolved X-ray Emission Spectroscopy and Resonant Inelastic X-ray Scattering Spectroscopy of Laser Irradiated Carbon

The existence of liquid carbon as an intermediate phase preceding the formation of novel carbon materials has been a point of contention for several decades. Experimental observation of such a liquid state requires nonthermal melting of solid carbon materials at various laser fluences and pulse properties. Reflectivity experiments performed in the mid-1980s reached opposing conclusions regarding the metallic or insulating properties of the purported liquid state. Time-resolved X-ray absorption studies showed shortening of C–C bonds and increasing diffraction densities, thought to evidence a liquid or glassy carbon state, respectively. Nevertheless, none of these experiments provided information on the electronic structure of the proposed liquid state. Herein, we report the results of time-resolved resonant inelastic X-ray scattering (RIXS) and time-resolved X-ray emission spectroscopy (XES) studies on amorphous carbon (a-C) and ultrananocrystalline diamond (UNCD) as a function of delay time between the irradiating pulse and X-ray probe. For both a-C and UNCD, we attribute decreases in RIXS or XES signals to transition blocking, relaxation, and finally, ablation. Increased signal at 20 ps following the irradiation of the UNCD is attributed to the probable formation of nanoscale structures in the ablation plume. Further, differences in the amount of signal observed between a-C and UNCD are explained by the difference in sample thickness and, specifically, incomplete melting of the UNCD film. Comparisons to spectral simulations based on MD trajectories at extreme conditions indicate that the carbon state in our experiments is crystalline. Normal mode analysis confirmed that symmetrical bending or stretching of the C–C bonds in the diamond lattice results in XES spectra with small intensity differences. Overall, we observed no evidence of melting to a liquid state, as determined by the lack of changes in the spectral properties for up to 100 ps delays following the melting pulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Physical State and Distribution of Materials at the Surface of Pluto from New Horizons LEISA Imaging Spectrometer

From Earth based observations Pluto is known to be the host of N2, CH4 and CO ices and also a dark red material. Very limited spatial distribution information is available from rotational visible and near-infrared spectral curves obtained from hemispheric measurements. In July 2015 the New Horizons spacecraft reached Pluto and its satellite system and recorded a large set of data. The LEISA spectro-imager of the RALPH instruments are dedicated to the study of the composition and physical state of the materials composing the surface. In this paper we report a study of the distribution and physical state of the ices and non-ice materials on Pluto's illuminated surface and their mode and degree of mixing. Principal Component analysis as well as various specific spectral indicators and correlation plots are used on the first set of 2 high resolution spectro-images from the LEISA instrument covering the whole illuminated face of Pluto at the time of the New Horizons encounter. Qualitative distribution maps have been obtained for the 4 main condensed molecules, N2, CH4, CO, H2O as well as for the visible-dark red material. Based on specific spectral indicators, using either the strength or the position of absorption bands, these 4 molecules are found to indicate the presence of 3 different types of ices: N2-rich:CH4:CO ices, CH4-rich(:CO:N2?) ices and H2O ice. The mixing lines between these ices and with the dark red material are studied using scatter plots between the various spectral indicators. CH4 is mixed at the molecular level with N2, most probably also with CO, thus forming a ternary molecular mixture that follows its phase diagram with low solubility limits. The occurrence of a N2-rich - CH4-rich ices mixing line associated with a progressive decrease of the CO/CH4 ratio tells us that a fractionation sublimation sequence transforms one type of ice to the other forming either a N2-rich - CH4-rich binary mixture at the surface or an upper CH4-rich ice crust that may hide the N2-rich ice below. The strong CH4-rich - H2O mixing line witnesses the subsequent sublimation of the CH4-rich ice lag left behind by the N2:CO sublimation (N spring-summer), or a direct condensation of CH4 ice on the cold H2O ice (S autumn). The weak mixing line between CH4-containing ices and the dark red material and the very sharp spatial transitions between these ices and this non-volatile material are probably due to thermal incompatibility. Finally the occurrence of a H2O ice - red material mixing line advocates for a spatial mixing of the red material covering H2O ice, with possibly a small amount intimately mixed in water ice. From this analysis of the different materials distribution and their relative mixing lines, H2O ice appears to be the substratum on which other ices condense or non-volatile organic material is deposited from the atmosphere. N2-rich ices seem to evolve to CH4-dominated ices, possibly still containing traces of CO and N2, as N2 and CO sublimate away. The spatial distribution of these materials is very complex. The high spatial definition of all these composition maps, as well as those at even higher resolution that will be soon available, will allow us to compare them with Pluto's geologic features observed by LORRI panchromatic and MVIC multispectral imagers to better understand the geophysical processes in action at the surface of this astonishingly active frozen world.

Schmitt, B.↗

DOE OSTI2024

A General Model for the Ductility of Intermetallics Applied to Fe-Co Alloys

The mechanical properties, specifically ductility, of high performing soft magnets such as Fe-Co alloys are a limiting factor to their broader use in a number of systems. The understanding of the mechanical robustness in these materials is currently insufficient to be able to support the growing interest in applications such as magnetic shielding or electric motors. Fe-Co alloys provide the highest commercially available magnetic saturation and high magnetic permeability but have very poor ductility. The addition of vanadium to these alloys has allowed for significant commercialization and some ductility improvements, but the fundamental reasons for the observed improvements are not well understood. In most published work on mechanical properties in these alloys, the precise chemistry of the alloys investigated, often a critical aspect of intermetallics, is not reported or controlled and thermal history is unclear. This work creates a ductility model that is sensitive to changes in chemistry and can predict relative strain to failure as well as brittle fracture mode for intermetallics and is applied to Fe-Co alloys. Through the application of density functional theory (DFT), this model identifies defect stabilities, anti-phase boundary (APB) energies, the energy necessary to cross-slip, and cleavage energies and combines them through energetic competition to determine a relative failure strain. The model correctly predicts ductility improvements with the addition of vanadium as well as the transition from intergranular to transgranular cleavage, though more precise experiments are necessary to appropriately validate the various improvements observed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ice Phase Classification Made Easy with Score-Based Denoising

Accurate identification of ice phases is essential for understanding various physicochemical phenomena. However, such classification for structures simulated with molecular dynamics is complicated by the complex symmetries of ice polymorphs and thermal fluctuations. For this purpose, both traditional order parameters and data-driven machine learning approaches have been employed, but they often rely on expert intuition, specific geometric information, or large training data sets. In this work, we present an unsupervised phase classification framework that combines a score-based denoiser model with a subsequent model-free classification method to accurately identify ice phases. Further, the denoiser model is trained on perturbed synthetic data of ideal reference structures, eliminating the need for large data sets and labeling efforts. The classification step utilizes the smooth overlap of atomic position (SOAP) descriptors as the atomic fingerprint, ensuring Euclidean symmetries and transferability to various structural systems. Our approach achieves a remarkable 100% accuracy in distinguishing ice phases of test trajectories using only seven ideal reference structures of ice phases as model inputs. This demonstrates the generalizability of the score-based denoiser model in facilitating phase identification for complex molecular systems. The proposed classification strategy can be broadly applied to investigate structural evolution and phase identification for a wide range of materials, offering new insights into the fundamental understanding of water and other complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Unconventional fieldlike spin torques in CrPt 3

The topological semimetal CrPt 3 has potential for generating unconventional spin torques due to its ferrimagnetic ordering, topological band structure, and high anomalous Hall effect. CrPt 3 exhibits ferrimagnetic behavior only in its chemically ordered phase and is paramagnetic in its chemically disordered phase. By controlling the growth and annealing temperatures, we prepare epitaxial films of both chemically ordered and chemically disordered phases of CrPt 3 , allowing us to investigate the effect of magnetic ordering on unconventional-torque generation. We use angle-dependent spin-torque-ferromagnetic-resonance and second-harmonic Hall measurements to probe the spin torques generated from epitaxial CrPt 3 in CrPt 3 /Cu/Ni 81 ⁢Fe 19 heterostructures. With current applied along specific directions with respect to the crystal order, we reveal unconventional spin torques in both ordered and disordered films. When current flows parallel to the [$1\bar{1}1$] and [ $\bar{1}11$] directions, we observe an unconventional fieldlike torque that is opposite in sign for the two directions. Finally, our calculations reveal that this unconventional torque originates from an indirect nonlocal spin-orbit torque due to spin scattering at the CrPt 3 /Cu interface, in addition to symmetry breaking at this interface.

ferromagnetic resonance↗

NASA NTRS2013

HST-WFC3 Near-Infrared Spectroscopy of Quenched Galaxies at zeta approx 1.5 from the WISP Survey: Stellar Populations Properties

We combine Hubble Space Telescope (HST) G102 and G141 near-IR (NIR) grism spectroscopy with HST/WFC3- UVIS, HST/WFC3-IR, and Spitzer/IRAC [3.6 microns] photometry to assemble a sample of massive (log(Mstar/M solar mass) at approx 11.0) and quenched (specific star formation rate < 0.01 G/yr(exp −1) galaxies at zeta approx 1.5. Our sample of 41 galaxies is the largest with G102+G141 NIR spectroscopy for quenched sources at these redshifts. In contrast to the local universe, zeta approx 1.5 quenched galaxies in the high-mass range have a wide range of stellar population properties. We find that their spectral energy distributions (SEDs) are well fitted with exponentially decreasing star formation histories and short star formation timescales (τau less than or equal to 100 M/yr). Quenched galaxies also show a wide distribution in ages, between 1 and 4 G/yr. In the (u − r)0-versus-mass space quenched galaxies have a large spread in rest-frame color at a given mass. Most quenched galaxies populate the zeta appro. 1.5 red sequence (RS), but an important fraction of them (32%) have substantially bluer colors. Although with a large spread, we find that the quenched galaxies on the RS have older median ages (3.1 G/yr) than the quenched galaxies off the RS (1.5 G/yr). We also show that a rejuvenated SED cannot reproduce the observed stacked spectra of (the bluer) quenched galaxies off the RS. We derive the upper limit on the fraction of massive galaxies on the RS at zeta approx 1.5 to be <43%.We speculate that the young quenched galaxies off the RS are in a transition phase between vigorous star formation at zeta > 2 and the zeta approx 1.5 RS. According to their estimated ages, the time required for quenched galaxies off the RS to join their counterparts on the z approx. 1.5 RS is of the order of approx. 1G/yr.

HST WFC#↗