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Mesoscale Magnetostructural Phase Separation in Fe‐deficient Fe 5 GeTe 2

Two-dimensional van der Waals ferromagnet Fe 5-x GeTe 2 (F5GT) is promising for spintronic applications due to its high Curie temperature, layered structure, and ability to host complex magnetic textures. However, the origin of its sample-dependent magnetic anisotropy remains unclear, hindering control of its magnetic behavior. Here, we use spatially resolved cryogenic scanning transmission electron microscopy (STEM) to correlatively map magnetism, lattice structure, and chemistry across atomic-to-micron scales. We reveal that only mesoscale, not nanoscale, inclusions of a Fe-deficient secondary phase significantly modify magnetic behavior, establishing a previously unrecognized critical length scale. This phase separation, induced by quenching, leads to in-plane magnetic anisotropy, while slow cooling confines separation to a few nanometers and preserves out-of-plane anisotropy. These findings reconcile prior inconsistencies and establish a predictive framework for tuning magnetism in F5GT through thermal processing, with broader implications for controlling anisotropy in other two-dimensional magnetic materials.

2D ferromagnets

Tunable shear thickening, aging, and rejuvenation in suspensions of shape-memory-endowed liquid crystalline particles

The morphological features of particles, notably shape anisotropy, critically influence the rheological properties of dense suspensions, spanning both natural and engineered systems. This work explores the potential of using shape memory particles to dynamically regulate suspension fluid flow through controllable shape transformations. First, we synthesize shape-memory particles with programmable anisotropy from liquid crystal elastomers, such that the stiffness and shapes of the particles can be tuned by manipulating temperature. Our findings reveal that suspensions from such particles exhibit significant tunability in shear thickening behavior, transitioning from discontinuous shear thickening to a Newtonian-like response within a narrow temperature range of 60 ° C. This capability to modulate rheological responses in situ presents an approach for addressing processing challenges in many applications where control over flow behavior is paramount. Furthermore, we also show that suspensions composed of these anisotropic particles can undergo physical aging, and evolve into a glassy state. This state can be escaped upon activation of the shape memory effect. This reversibility underscores the potential for using such materials to engineer systems that can enter or come out of kinetic arrest by leveraging internal mechanical responses to external stimuli. The insights gained here not only broaden our understanding of the interplay between particle geometry and suspension dynamics but also pave the way for leveraging ensembles of stimuli-responsive objects to precisely control collective behaviors in many-body systems.

Science & Technology - Other Topics

The NASA Turbulent Heat Flux (THX) Experiments: Summary and Lessons Learned

The Turbulent Heat Flux (THX) experiments were conducted at NASA Glenn Research Center (GRC) in order to collect measurements of velocities and temperatures for computational fluid dynamics (CFD) validation of heated flows, with a focus on propulsion system components. The experiments spanned 5 phases; four of which were conducted in the GRC AeroAcoustic Propulsion Laboratory (AAPL) using the Small Hot Jet Flow Rig (SHJAR). In addition to making velocity measurements with Particle Image Velocimetry (PIV), the THX experiments introduced a new Raman-scattering based capability to measure temperatures. Computational studies were also conducted for each of the experimental configurations, in order to provide a baseline of expected CFD results and conduct an assessment of the capability of various CFD approaches for calculating flows where the turbulent transport of heat was important. Two of the collected sets of data were used for American Institute of Aeronautics and Astronautics (AIAA) Propulsion Aerodynamic Workshops (PAWs). The data set from the 5th phase, collected for heated supersonic jets, was also used to construct new validation cases for the NASA Turbulence Model Resource (TMR). This paper provides an overview of the experiments and associated computations for each of the 5 test phases. Key experimental findings are presented. Lessons learned are provided concerning the effect of computational modeling choice on accuracy of predicting turbulent flows where thermal transport is important. Emphasis is placed on comparing Reynolds-averaged Navier-Stokes approaches with large-eddy simulation approaches. The benefits of utilizing a conjugate heat transfer method in conjunction with CFD solver for film cooling is demonstrated.

RANS

NASA 50 amp hour nickel cadmium battery waste heat determination

A process for determining the waste heat generated in a 50-ampere-hour, nickel cadmium battery as a function of the discharge rate is described and results are discussed. The technique involved is essentially calibration of the battery as a heat transfer rate calorimeter. The tests are run at three different levels of battery activity, one at 40-watts of waste heat generated, one at 60, and one at 100. Battery inefficiency ranges from 14 to 18 percent at discharge rates of 284 to 588 watts, respectively and top-of-cell temperatures of 20 C.

Mueller, V. C.

Design, Build, and Testing of the Roman Space Telescope’s Wide Field Instrument Optical Stimulus System (SORC)

The Stimulus Of Ray Cones (SORC) is an optical stimulus system developed to verify, characterize, and calibrate the Roman Space Telescope’s (RST) Wide Field Instrument (WFI) under simulated operational conditions. SORC provides several critical test modes, the primary being point-source mode, which projects an image anywhere on the Focal Plane Assembly (FPA) detectors. This mode provides precise position knowledge of the FPA within WFI. Additional modes enable capturing WFI pupil alignment, evaluation of WFI’s selectable optical elements, and verification of focal plane fiber operation for higher-level system testing. The light source system incorporates a suite of narrowband and broadband fiber fed sources spanning the visible to near-infrared range, with options for pulsed or continuous wave illumination. SORC was designed and built at NASA’s Goddard Spaceflight Center (GSFC). Initial system-level testing occurred under ambient conditions in GSFC’s Spacecraft Systems Development and Integration Facility (SSDIF), followed by vacuum testing at operational temperatures (SORC at 214-222 K) in the Space Environment Simulator (SES). The system was then shipped to BAE Systems in Boulder, CO for post-shipment ambient and cryogenic testing before integration with WFI for two thermal vacuum test campaigns at cryogenic temperatures. This presentation will focus on design, development, and performance of SORC. Details of WFI verification and calibration using SORC, along with test results, have been published previously and will be referenced only as needed to describe SORC. The SORC ground test capability is critical to ensuring WFI meets stringent optical performance requirements, directly supporting the mission’s science objectives.

Stimulus of Ray Cones

Following the αCen Ab Candidate Using the Roman Coronagraph Instrument

The Roman Space Telescope Coronagraph offers a unique opportunity to observe our nearest solar twin, Alpha Centauri A, and characterize the habitable-zone gas giant candidate, Alpha Cen Ab. The candidate uniquely stands out among all imaged exoplanets to date as the one most similar in temperature, age and location to the planets in our own Solar System. Roman CGI offers the tantalizing opportunity to observe the candidate—determining its radius, temperature, and albedo—and to constrain its orbit. Observing Alpha Cen Ab with Roman would make it the first exoplanet to be imaged in both thermal emission and reflected light and would motivate an exciting search for habitable exomoons with the upcoming ELTs and HWO. In addition, this candidate will inform the planet formation history and current dynamics of the Alpha Centauri AB system, including potentially habitable planets around both stars. In this talk, we describe our plan to observe this target using the Roman CGI, including the timing strategy to minimize contrast and avoid background objects. We also describe the key technical insights about coronagraph performance that we aim to gain, such as measuring companion leakage intensity, evaluating the impact of the large stellar diameter, and assessing CGI performance on very bright targets. In subsequent observations, we aim to demonstrate Multi-Star Wavefront Control (MSWC) on-sky, observing Alpha Cen A using the Wide FoV Shaped Pupil MSWC contributed mode in the Roman CGI. The insights from these technology demonstrations are crucial preparation for the planned HWO mission.

Coronagraph

The NASA Turbulent Heat Flux Experiments: Summary and Lessons Learned

The Turbulent Heat Flux (THX) experiments were conducted at NASA Glenn Research Center (GRC) in order to collect measurements of velocities and temperatures for computational fluid dynamics (CFD) validation of heated flows, with a focus on propulsion system components. The experiments spanned 5 phases; four of which were conducted in the GRC AeroAcoustic Propulsion Laboratory (AAPL) using the Small Hot Jet Flow Rig (SHJAR). In addition to making velocity measurements with Particle Image Velocimetry (PIV), the THX experiments introduced a new Raman-scattering based capability to measure temperatures. Computational studies were also conducted for each of the experimental configurations, in order to provide a baseline of expected CFD results and conduct an assessment of the capability of various CFD approaches for calculating flows where the turbulent transport of heat was important. Two of the collected sets of data were used for American Institute of Aeronautics and Astronautics (AIAA) Propulsion Aerodynamic Workshops (PAWs). The data set from the 5th phase, collected for heated supersonic jets, was also used to construct new validation cases for the NASA Turbulence Model Resource (TMR). This paper provides an overview of the experiments and associated computations for each of the 5 test phases. Key experimental findings are presented. Lessons learned are provided concerning the effect of computational modeling choice on accuracy of predicting turbulent flows where thermal transport is important. Emphasis is placed on comparing Reynolds- averaged Navier-Stokes approaches with large-eddy simulation approaches. The benefits of utilizing a conjugate heat transfer method in conjunction with CFD solver for film cooling is demonstrated.

RANS

Evidence for Multiple Diagenetic Episodes in Ancient Fluvial‐Lacustrine Sedimentary Rocks in Gale Crater, Mars

The Curiosity rover's exploration of rocks and soils in Gale crater has provided diverse geochemical and mineralogical data sets, underscoring the complex geological history of the region. We report the crystalline, clay mineral, and amorphous phase distributions of four Gale crater rocks from an 80‐m stratigraphic interval. The mineralogy of the four samples is strongly influenced by aqueous alteration processes, including variations in water chemistries, redox, pH, and temperature. Localized hydrothermal events are evidenced by gray hematite and maturation of amorphous SiO 2 to opal‐CT. Low‐temperature diagenetic events are associated with fluctuating lake levels, evaporative events, and ground water infiltration. Among all mudstones analyzed in Gale crater, the diversity in diagenetic processes is primarily captured by the mineralogy and X‐ray amorphous chemistry of the drilled rocks. Variations indicate a transition from magnetite to hematite and an increase in matrix‐associated sulfates suggesting intensifying influence from oxic, diagenetic fluids up section. Furthermore, diagenetic fluid pathways are shown to be strongly affected by unconformities and sedimentary transitions, as evidenced by the intensity of alteration inferred from the mineralogy of sediments sampled adjacent to stratigraphic contacts.

C N Achilles

Modular Battery Charge Controller

A new approach to masterless, distributed, digital-charge control for batteries requiring charge control has been developed and implemented. This approach is required in battery chemistries that need cell-level charge control for safety and is characterized by the use of one controller per cell, resulting in redundant sensors for critical components, such as voltage, temperature, and current. The charge controllers in a given battery interact in a masterless fashion for the purpose of cell balancing, charge control, and state-of-charge estimation. This makes the battery system invariably fault-tolerant. The solution to the single-fault failure, due to the use of a single charge controller (CC), was solved by implementing one CC per cell and linking them via an isolated communication bus [e.g., controller area network (CAN)] in a masterless fashion so that the failure of one or more CCs will not impact the remaining functional CCs. Each micro-controller-based CC digitizes the cell voltage (V(sub cell)), two cell temperatures, and the voltage across the switch (V); the latter variable is used in conjunction with V(sub cell) to estimate the bypass current for a given bypass resistor. Furthermore, CC1 digitizes the battery current (I1) and battery voltage (V(sub batt) and CC5 digitizes a second battery current (I2). As a result, redundant readings are taken for temperature, battery current, and battery voltage through the summation of the individual cell voltages given that each CC knows the voltage of the other cells. For the purpose of cell balancing, each CC periodically and independently transmits its cell voltage and stores the received cell voltage of the other cells in an array. The position in the array depends on the identifier (ID) of the transmitting CC. After eight cell voltage receptions, the array is checked to see if one or more cells did not transmit. If one or more transmissions are missing, the missing cell(s) is (are) eliminated from cell-balancing calculations. The cell-balancing algorithm is based on the error between the cell s voltage and the other cells and is categorized into four zones of operation. The algorithm is executed every second and, if cell balancing is activated, the error variable is set to a negative low value. The largest error between the cell and the other cells is found and the zone of operation determined. If the error is zero or negative, then the cell is at the lowest voltage and no balancing action is needed. If the error is less than a predetermined negative value, a Cell Bad Flag is set. If the error is positive, then cell balancing is needed, but a hysteretic zone is added to prevent the bypass circuit from triggering repeatedly near zero error. This approach keeps the cells within a predetermined voltage range.

Button, Robert

Photon–photon chemical thermodynamics of frequency conversion processes in highly multimode systems

Abstract Frequency generation in highly multimode nonlinear optical systems is inherently a complex process, giving rise to an exceedingly convoluted landscape of evolution dynamics. While predicting and controlling the global conversion efficiencies in such nonlinear environments has long been considered impossible, here, we formally address this challenge even in scenarios involving a very large number of spatial modes. By utilizing fundamental notions from optical statistical mechanics, we develop a universal theoretical framework that effectively treats all frequency components as chemical reactants/products, capable of undergoing optical thermodynamic reactions facilitated by a variety of multi-wave mixing effects. These photon–photon reactions are governed by conservation laws that directly determine the optical temperatures and chemical potentials of the ensued chemical equilibria for each frequency species. In this context, we develop a comprehensive stoichiometric model and formally derive an expression that relates the chemical potentials to the optical stoichiometric coefficients, in a manner akin to atomic/molecular chemical reactions. This advancement unlocks new predictive capabilities that can facilitate the optimization of frequency generation in highly multimode photonic arrangements, surpassing the limitations of conventional schemes that rely exclusively on nonlinear optical dynamics. Notably, we identify a universal regime of Rayleigh–Jeans thermalization where an optical reaction at near-zero optical temperatures can promote the complete and entropically irreversible conversion of light to the fundamental mode at a target frequency. Our theoretical results are corroborated by numerical simulations in settings where second-harmonic generation, sum-frequency generation and four-wave mixing processes can manifest.

Optics

Photophoretic Propulsion Enabling Mesosphere Exploration NIAC Phase I Final Report

This Phase I report presents a comprehensive study on photophoretic flyers—innovative, ultralight, solar-powered vehicles that harness photophoretic forces generated via Knudsen pumping to achieve sustained flight in the mesosphere (50–80 km altitude). By integrating advanced materials such as nanocardboard— characterized by its extremely low areal density (~1 g/m²) and high bending stiffness—with ultrathin light-absorbing coatings, the project converts incident solar radiation directly into a directed thrust. Extensive experimental investigations, coupled with high-fidelity computational fluid dynamics (CFD) simulations using ANSYS Fluent, validate the concept across various three-dimensional geometries, including spherical, conical, and rocket-shaped configurations. These simulations bridge the gap between free-molecular and continuum flow regimes, demonstrating that optimized designs can generate lift forces sufficient to support kilogram-scale payloads even in low-pressure environments. At the heart of this innovation is the use of Knudsen pumping, where temperature gradients across porous surfaces induce directional gas flow, creating a modest overpressure that provides lift. The report introduces an analytical framework that interpolates between the well-known low-Reynolds number drag regime and the high-Reynolds number momentum theory. This model accurately predicts lift based on design parameters such as microchannel dimensions, porous wall geometry, areal density, and nozzle exit area. For instance, simulations indicate that 10-meter-scale structures with carefully engineered porous walls can achieve the necessary pressure differential to support scientifically significant payloads (~1 kg). The study also explores a hybrid propulsion approach that combines solar buoyancy with photophoretic lift. Initially, solar heating creates a buoyant force that elevates the flyer to mesospheric altitudes. Once in the optimal pressure range, the photophoretic mechanism—powered by Knudsen pumping—takes over as the primary source of lift, ensuring stable, long-duration flight. This dual-mode operation not only facilitates the deployment of photophoretic flyers but also broadens the potential applications for mesospheric exploration. In addition to propulsion, the report investigates the integration of photophoretic thrusters for trajectory control of existing research balloons in the upper stratosphere. By dynamically adjusting the nozzle orientation and controlling the flow-through velocity, these thrusters provide precise maneuverability, enabling the flyers to counteract atmospheric disturbances and adjust their flight paths in real time. For example, a photophoretic thruster approximately 7.5 by 7.5 meters in size could be unfolded below a payload gondola of a 60 million-cubic-foot zero-pressure balloon. Such a thruster can provide horizontal speed control of approximately 1 m/s using only sunlight and no moving parts (except those needed to track the Sun and control the jet direction). Importantly, photophoretic thrusters operate more efficiently at higher altitudes, which is complementary to known trajectory control techniques, such as propellers and tethered wings, which are more effective at lower altitudes. Finally, the report identifies three scientific research thrusts where mesospheric aircraft technology can have a profound impact: atmospheric tides, characterization of gravity waves, and investigation of mesospheric instabilities. Overall, the findings of this Phase I project represent a significant advancement in photophoretic propulsion technology. By demonstrating that large-scale, ultralight structures can be powered solely by solar radiation—via carefully engineered Knudsen pumping—this work lays a robust foundation for scalable, near-space flight architectures. Future refinements in material fabrication, structural optimization, and integrated trajectory control are expected to further enhance performance, paving the way for operational demonstrations that could revolutionize atmospheric science, remote sensing, and communication networks.

Knudsen Pump

Petermann Glacier on the Brink: Progress, Challenges and Insights

Petermann Glacier, the largest marine-terminating glacier in northern Greenland based on catchment area and ice discharge, plays a key role in regulating ice discharge from the Greenland Ice Sheet into the Arctic Ocean. With an upstream catchment connected to the ice sheet interior via a deep subglacial canyon, its future stability has major implications for sea level rise. In this review, we synthesize recent advances in understanding Petermann’s dynamics across three critical interfaces: the ice–ocean, ice–atmosphere, and ice–bed boundaries. At the surface, observations show that reanalysis products underestimate air temperatures and melt, while regional climate models diverge significantly in their estimates of surface mass balance, underscoring the need for improved in situ data and models. At the ocean boundary, enhanced basal melting driven by both subglacial runoff and Atlantic water intrusions is identified as the dominant driver of recent mass loss of Petermann Glacier, with continued warming posing a serious threat to the stability of the floating tongue. At the bed, new geophysical synthesis reveals complex geology, likely spatial variability in geothermal heat flux, and the influence of the megacanyon on seasonal hydrology and velocity fluctuations. Petermann’s mass balance has been negative in recent decades without corresponding flow acceleration. However, the glacier has undergone significant calving events, and the current rifting that began in September 2025 highlights its vulnerability. This upcoming calving event underscores the timeliness of this review, as it will put Petermann Glacier’s terminus at its most retreated position since records began in 1923. The anticipated retreat of the ice tongue also reduces buttressing and brings the terminus closer to the grounding zone, and modeling studies suggest that calving within 12 km of the grounding zone could potentially trigger dynamic retreat, accelerating ice discharge, and a doubling of flow speeds. We conclude that improved observations, sustained monitoring of oceanographic and atmospheric properties, and high-resolution modeling are critical to constraining projections of Petermann Glacier’s future and its role in the stability of the Greenland Ice Sheet.

Dominik Fahrner

Orbiting Astronomical Observatory Battery and Power System Design

The battery design of OAO-C (OAO-3) is given and consists of three-20 ampere hour 22 series connected cells in the battery. There are three batteries per spacecraft. The packaging configuration is described. The charging-discharging operations and the voltage potential of the battery system are discussed. Graphs are presented for the voltage limits (battery voltage versus temperature) and end of dark voltages (battery voltage versus ampere-hours discharged) of the battery system used on OAO-3. Data tables are also presented which give a summary of the battery performance and a comparison of OAO-3 with OAO A-2.

F E Ford

Numerical-heating effects in atmospheric pressure streamer discharges simulated with a PIC code

Artificial heating in plasma simulations is a well-known phenomenon which occurs when, among other things, the Debye length is poorly resolved by the simulation mesh. Here, in this work, the degree to which numerical-heating occurs during a simulation of a nanosecond atmospheric pressure streamer discharge is examined. The streamer is simulated using a two-dimensional finite-element, particle-in-cell code Empire, which uses direct simulation Monte Carlo for binary particle interactions. Initially, an estimate of the numerical-heating rate applied to Empire is performed using a simple plasma model. Second, a positive atmospheric pressure streamer discharge simulation is performed to study the effects of numerical heating on plasma density, electron temperature, and streamer velocity. The nominal Debye length is approximately 1 μm and the amount of numerical heating introduced in the simulation is varied by using mesh sizes ranging from 2 μm to 20 μm. A measurable numerical heating quantity is proposed that can be used to estimate the appropriate element size and quantify the numerical-heating that can be expected over the simulation time for an atmospheric pressure streamer. In conclusion while Δx/λ D violations can be an issue it is not likely to be an issue with streamer discharges that are temporally short and occur in environments where collision frequencies are high. This result validates the rationale of grid size choices for a large amount of previously published works where Δx/λ D violation was not clearly addressed. Primary finding of this work is that numerical heating is of minor concern for plasma simulations where electron–neutral collisions are numerous such that multiple collisions can occur within a single plasma period.

Nikic, Dejan [University of New Mexico, Albuquerqu

Hot Water, Cold Reality: Feasibility Assessment of Iodine Removal in Heated Spacecraft Potable Water Systems

The current eXploration Potable Water Dispenser (xPWD) design removes iodine upstream of the heated leg due to concerns with the Activated Carbon and Ion Exchange (ACTEX) functionality in hot water, leaving the downstream volume without residual biocide. The NESC determined that this non-iodinated volume is a concern for microbial growth during exploration missions and proposed 33 biocide architecture options for future missions that could address this concern. The top-ranked architecture out of the report was Option 1: moving the iodine removal media as close to the dispensing needle as possible to minimize the wetted components without biocide in the xPWD. Three main challenges were identified with this proposed configuration. First, the hot water at 175 ± 25 °F is a concern for the potential physical degradation of the ion exchange resin and lowered adsorption capacity in activated carbon. Second, moving the ACTEX or alternative sorption media closer to the dispense needle increases the unheated volume downstream of the heater, challenging the ability for dispensed water to meet temperature requirements. Finally, bubbles evolved from dissolved gas coming out of solution in the heater could clog or reduce the efficiency of the sorption media. To address the first challenge, more thermally robust ion exchange resins were identified and adsorption capacity tests were planned and will be discussed in a companion ICES paper (ICES-2026-5). To address the dispense temperature concerns, allowable bed size and architectural configuration changes are proposed. The value of adding phase separators to remove bubbles and potential implementation schemes are discussed. These findings support the development of potable water systems resilient to microbial risks during long-duration space missions.

Biocide

Hot Water, Cold Reality: Feasibility Assessment of Iodine Removal in Heated Spacecraft Potable Water Systems

The current eXploration Potable Water Dispenser (xPWD) design removes iodine upstream of the heated leg due to concerns with the Activated Carbon and Ion Exchange (ACTEX) functionality in hot water, leaving the downstream volume without residual biocide. The NESC determined that this non-iodinated volume is a concern for microbial growth during exploration missions and proposed 33 biocide architecture options for future missions that could address this concern. The top-ranked architecture out of the report was Option 1: moving the iodine removal media as close to the dispensing needle as possible to minimize the wetted components without biocide in the xPWD. Three main challenges were identified with this proposed configuration. First, the hot water at 175 ± 25 °F is a concern for the potential physical degradation of the ion exchange resin and lowered adsorption capacity in activated carbon. Second, moving the ACTEX or alternative sorption media closer to the dispense needle increases the unheated volume downstream of the heater, challenging the ability for dispensed water to meet temperature requirements. Finally, bubbles evolved from dissolved gas coming out of solution in the heater could clog or reduce the efficiency of the sorption media. To address the first challenge, more thermally robust ion exchange resins were identified and adsorption capacity tests were planned and will be discussed in a companion ICES paper (ICES-2026-5). To address the dispense temperature concerns, allowable bed size and architectural configuration changes are proposed. The value of adding phase separators to remove bubbles and potential implementation schemes are discussed. These findings support the development of potable water systems resilient to microbial risks during long-duration space missions.

PWD

Magnetically and optically active edges in phosphorene nanoribbons

Abstract Nanoribbons, nanometre-wide strips of a two-dimensional material, are a unique system in condensed matter. They combine the exotic electronic structures of low-dimensional materials with an enhanced number of exposed edges, where phenomena including ultralong spin coherence times 1,2 , quantum confinement 3 and topologically protected states 4,5 can emerge. An exciting prospect for this material concept is the potential for both a tunable semiconducting electronic structure and magnetism along the nanoribbon edge, a key property for spin-based electronics such as (low-energy) non-volatile transistors 6 . Here we report the magnetic and semiconducting properties of phosphorene nanoribbons (PNRs). We demonstrate that at room temperature, films of PNRs show macroscopic magnetic properties arising from their edge, with internal fields of roughly 240 to 850 mT. In solution, a giant magnetic anisotropy enables the alignment of PNRs at sub-1-T fields. By leveraging this alignment effect, we discover that on photoexcitation, energy is rapidly funnelled to a state that is localized to the magnetic edge and coupled to a symmetry-forbidden edge phonon mode. Our results establish PNRs as a fascinating system for studying the interplay between magnetism and semiconducting ground states at room temperature and provide a stepping-stone towards using low-dimensional nanomaterials in quantum electronics.

Science & Technology - Other Topics

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE