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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Measurement of the Sixth-Order Cumulant of Net-Proton Multiplicity Distributions in Au + Au Collisions at s NN = 27 , 54.4, and 200 GeV at RHIC

According to first principle Lattice QCD calculations, the transition from quark-gluon plasma to hadronic matter is a smooth crossover in the region µB ≤ Tc. As a result, higher-order cumulants and their ratios are predicted to be negative, C 6 /C 2 < 0, for example. In this paper, we report the first measurement of the midrapidity net-proton C 6 /C 2 from 27, 54.4 and 200 GeV Au+Au collisions at RHIC. The dependence on collision centrality and kinematic acceptance in (p T, y ) are analyzed. While for 27 and 54.4 GeV collisions the C 6 /C 2 values are close to zero within uncertainties, it is observed that for 200 GeV collisions, the C 6 /C 2 ratio becomes progressively negative from peripheral to central collisions. Transport model calculations without critical dynamics predict values around zero. These observations seem to favor a smooth crossover in the high energy nuclear collisions at RHIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2000

Modal Analysis and Model Correlation of the Mir Space Station

This paper will discuss on-orbit dynamic tests, modal analysis, and model refinement studies performed as part of the Mir Structural Dynamics Experiment (MiSDE). Mir is the Russian permanently manned Space Station whose construction first started in 1986. The MiSDE was sponsored by the NASA International Space Station (ISS) Phase 1 Office and was part of the Shuttle-Mir Risk Mitigation Experiment (RME). One of the main objectives for MiSDE is to demonstrate the feasibility of performing on-orbit modal testing on large space structures to extract modal parameters that will be used to correlate mathematical models. The experiment was performed over a one-year span on the Mir-alone and Mir with a Shuttle docked. A total of 45 test sessions were performed including: Shuttle and Mir thruster firings, Shuttle-Mir and Progress-Mir dockings, crew exercise and pushoffs, and ambient noise during night-to-day and day-to-night orbital transitions. Test data were recorded with a variety of existing and new instrumentation systems that included: the MiSDE Mir Auxiliary Sensor Unit (MASU), the Space Acceleration Measurement System (SAMS), the Russian Mir Structural Dynamic Measurement System (SDMS), the Mir and Shuttle Inertial Measurement Units (IMUs), and the Shuttle payload bay video cameras. Modal analysis was performed on the collected test data to extract modal parameters, i.e. frequencies, damping factors, and mode shapes. A special time-domain modal identification procedure was used on free-decay structural responses. The results from this study show that modal testing and analysis of large space structures is feasible within operational constraints. Model refinements were performed on both the Mir alone and the Shuttle-Mir mated configurations. The design sensitivity approach was used for refinement, which adjusts structural properties in order to match analytical and test modal parameters. To verify the refinement results, the analytical responses calculated using original and refined math models were compared with the measured responses. The results from this study show that the refined models predict more accurately the dynamics of the actual structure. The MiSDE test and analysis results provided the information and experience on test design, flight testing, and data analysis for the ISS and other future spacecraft, which are critical to the verification of analytical models and structural loads.

Kim, Hyoung M.↗
DOE OSTI2023

Phonon mixing in the charge density wave state of ScV6Sn6

Abstract Kagomé metals are widely recognized, versatile platforms for exploring topological properties, unconventional electronic correlations, magnetic frustration, and superconductivity. In the R V 6 Sn 6 family of materials ( R = Sc, Y, Lu), ScV 6 Sn 6 hosts an unusual charge density wave ground state as well as structural similarities with the A V 3 Sb 5 system ( A = K, Cs, Rb). In this work, we combine Raman scattering spectroscopy with first-principles lattice dynamics calculations to reveal phonon mixing processes in the charge density wave state of ScV 6 Sn 6 . In the low temperature phase, we find at least four new peaks in the vicinity of the V-containing totally symmetric mode near 240 cm −1 suggesting that the density wave acts to mix modes of P 6/ m m m and $$R\bar{3}m$$ R 3 ¯ m symmetry - a result that we quantify by projecting phonons of the high symmetry state onto those of the lower symmetry structure. We also test the stability of the short-range ordered density wave state under compression and propose that both physical and chemical pressure quench the effect. We discuss these findings in terms of symmetry and the structure-property trends that can be unraveled in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Large Single Crystals of V 1– x Mo x O 2 from a Two-Step Chemical Vapor Transport Synthesis

This article details the synthesis of single crystals with the chemical formulas V 1-x Mo x O 2 ( 0 ≤ x ≤ 0.6) using the chemical vapor transport method at high temperatures (850 to 950 °C). These compounds are of interest due to the special relationship between their structure and electronic properties. Understanding this relationship will help guide future efforts in designing energy-saving devices. While some of these compounds have been synthesized before, this is the first time their synthesis has been reported for such a wide range of compounds in the form of bulk single crystals. The single crystal form is required for detailed characterization of the compounds. The materials were characterized chemically and structurally in order to validate the precise chemical compositions that were reported. Characterization methods included x-ray diffraction, inductively-coupled plasma atomic emission spectroscopy, and electron dispersive spectroscopy. The synthesis method is tunable, and the introduction of multiple steps both overcome the previous chemical challenges precluding synthesis of high molybdenum content crystals and allow for the creation of larger single crystals that were otherwise possible. The crystals synthesized this way are suitable for specialized measurements for determining the precise physical properties and atomic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2002

Spectroscopic Detection of a Stellar-like Photosphere in an Accreting Protostar

We present high-resolution (R is approximately equal to 18,000), high signal-to-noise 2 micron spectra of two luminous, X-ray flaring Class I protostars in the rho Ophiuchi cloud acquired with the NIRSPEC (near infrared spectrograph) of the Keck II telescope. We present the first spectrum of a highly veiled, strongly accreting protostar which shows photospheric absorption features and demonstrates the stellar nature of its central core. We find the spectrum of the luminous (L (sub bol) = 10 solar luminosity) protostellar source, YLW 15, to be stellar-like with numerous atomic and molecular absorption features, indicative of a K5 IV/V spectral type and a continuum veiling r(sub k) = 3.0. Its derived stellar luminosity (3 stellar luminosity) and stellar radius (3.1 solar radius) are consistent with those of a 0.5 solar mass pre-main-sequence star. However, 70% of its bolometric luminosity is due to mass accretion, whose rate we estimate to be 1.7 x 10(exp -6) solar masses yr(exp -1). We determine that excess infrared emission produced by the circumstellar accretion disk, the inner infalling envelope, and accretion shocks at the surface of the stellar core of YLW 15 all contribute significantly to its near-IR (infrared) continuum veiling. Its rotational velocity v sin i = 50 km s(exp -1) is comparable to those of flat-spectrum protostars but considerably higher than those of classical T Tauri stars in the rho Oph cloud. The protostar may be magnetically coupled to its circumstellar disk at a radius of 2 - 3 R(sub *). It is also plausible that this protostar can shed over half its angular momentum and evolve into a more slowly rotating classical T Tauri star by remaining coupled to its circumstellar disk (at increasing radius) as its accretion rate drops by an order of magnitude during the rapid transition between the Class I and Class II phases of evolution. The spectrum of WL 6 does not show any photospheric absorption features, and we estimate that its continuum veiling is r(sub k) is greater than or equal to 4.6. Its low luminosity (2 solar masses) and high veiling dictate that its central protostar is very low mass, M is approx. 0.1 solar masses. We also evaluate multi-epoch X ray data along with these spectra and conclude that the X ray variabilities of these sources are not directly related to their protostellar rotation velocities.

Greene, Thomas P.↗
DOE OSTI2023

Magnetic structure and resistivity minimum in GdCuAs 2

The electrical resistivity of GdCuAs 2 single crystals exhibits an anomalous Kondo-like resistivity minimum above the antiferromagnetic ordering temperature T N 1 approximate to 10.6 K, which is unusual for a highly localized 4f-moment (Gd 3+ ) system. Using x-ray resonant magnetic scattering, we determined the magnetic structure of GdCuAs 2 , where Gd moments are antiferromagnetically aligned along the crystallographic a axis and in the (+ + --) arrangement in the c direction and ferromagnetically arranged in the b direction. The antiferromagnetic order appears first at q = (δ, 0, 0.5) below 10 K, with an incommensurate modulation along the a axis and locks into a commensurate position at q = (1/3, 0, 0.5) below T N 2 approximate to 6 K. Our high-resolution x-ray diffraction measurements show a two-peak structure at Q = (2, 0, 6) above the resistivity minimum, suggesting a lower-symmetry crystal structure than the reported tetragonal structure, and the Q = (2, 0, 6) peak becomes a sharp one-peak structure below the resistivity minimum, implying a magnetoelastic coupling above T N . In conclusion, our findings suggest a complex interplay between the crystal structure and antiferromagnetic structure through a magnetoelastic coupling, associated with the anomalous resistivity minimum above T N 1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1999

Envelope structure of deeply embedded young stellar objects in the Serpens Molecular Cloud

Aperture-synthesis and single-dish (sub-) millimeter molecular-line and continuum observations reveal in great detail the envelope structure of deeply embedded young stellar objects (SMM 1 = FIRS 1, SMM 2, SMM 3, SMM 4) in the densely star-forming Serpens Molecular Cloud. SMM 1, 3, and 4 show partially resolved (>2" = 800 AU) continuum emission in the beam of the Owens Valley Millimeter Array at lambda = 3.4-1.4 mm. The continuum visibilities accurately constrain the density structure in the envelopes, which can be described by a radial power law with slope -2.0 +/- 0.5 on scales of 300 to 8000 AU. Inferred envelope masses within a radius of 8000 AU are 8.7, 3.0, and 5.3 Msolar for SMM 1, 3, and 4, respectively. A point source with 20%-30% of the total flux at 1.1 mm is required to fit the observations on long baselines, corresponding to warm envelope material within approximately 100 AU or a circumstellar disk. No continuum emission is detected interferometrically toward SMM 2, corresponding to an upper limit of 0.2 Msolar assuming Td = 24 K. The lack of any compact dust emission suggests that the SMM 2 core does not contain a central protostar. Aperture-synthesis observations of the 13CO, C18O, HCO+, H13CO+, HCN, H13CN, N2H+ 1-0, SiO 2-1, and SO 2(2)-1(1) transitions reveal compact emission toward SMM 1, 3, and 4. SMM 2 shows only a number of clumps scattered throughout the primary field of view, supporting the conclusion that this core does not contain a central star. The compact molecular emission around SMM 1, 3, and 4 traces 5"-10" (2000-4000 AU) diameter cores that correspond to the densest regions of the envelopes, as well as material directly associated with the molecular outflow. Especially prominent are the optically thick HCN and HCO+ lines that show up brightly along the walls of the outflow cavities. SO and SiO trace shocked material, where their abundances may be enhanced by 1-2 orders of magnitude over dark-cloud values. A total of 31 molecular transitions have been observed with the James Clerk Maxwell and Caltech Submillimeter telescopes in the 230, 345, 490, and 690 GHz atmospheric windows toward all four sources, containing, among others, lines of CO, HCO+, HCN, H2CO, SiO, SO, and their isotopomers. These lines show 20-30 km s-1 wide line wings, deep and narrow (1-2 km s-1) self-absorption, and 2-3 km s-1 FWHM line cores. The presence of highly excited lines like 12CO 4-3 and 6-5, 13CO 6-5, and several H2CO transitions indicates the presence of material with temperatures > or approximately 100 K. Monte Carlo calculations of the molecular excitation and line transfer show that the envelope model derived from the dust emission can successfully reproduce the observed line intensities. The depletion of CO in the cold gas is modest compared to values inferred in objects like NGC 1333 IRAS 4, suggesting that the phase of large depletions through the entire envelope is short lived and may be influenced by the local star formation density. Emission in high-excitation lines of CO and H2CO requires the presence of a small amount of approximately 100 K material, comprising less than 1% of the total envelope mass and probably associated with the outflow or the innermost region of the envelope. The derived molecular abundances in the warm (Tkin > 20 K) envelope are similar to those found toward other class 0 YSOs like IRAS 16293-2422, though some species appear enhanced toward SMM 1. Taken together, the presented observations and analysis provide the first comprehensive view of the physical and chemical structure of the envelopes of deeply embedded young stellar objects in a clustered environment on scales between 1000 and 10,000 AU.

NASA Discipline Exobiology↗
NASA NTRS1991

An experimental study of natural and forced modes in an axisymmetric jet

The experiment consisted of two parts. The first part was an effort to study naturally occurring instability modes in the axisymmetric shear layer of a high Reynolds number turbulent jet. Untripped (transitional) and tripped (turbulent) nozzle exit conditions, both with 0.1 percent core turbulence, were studied. For the turbulent nozzle exit boundary layer case, the core turbulence, was varied systematically from 0.1 to 5 percent of the jet exit velocity. The region up to the end of the potential core was dominated by the axisymmetric mode. The azimuthal modes grew rapidly but dominated only downstream of the potential core region. For the jet excited by natural disturbances, the energy content of the higher order modes (m is less than 1) was significantly lower than that of the axisymmetric and m = +/-1 modes. The initial boundary layer had a profound effect on the natural jet evolution and its excitability. The shorter potential core allowed the jet in the transitional case to support helical disturbances closer the nozzle exit than the turbulent case. The natural jet evolution was found to remain unaffected for varying initial core turbulence over the range of 0.15 to 5 percent of the jet velocity. Target modes for efficient excitation of the jet were determined from the results of the naturally occurring jet instability mode experiments. The second part of this work describes an effort to control the axisymmetric shear layer by artificially exciting target modes. Under optimum conditions, two-frequency excitation is indeed more effective than single frequency plane wave excitation as far as jet mixing is concerned. At high amplitudes of fundamental and subharmonic forcing, the subharmonic augmentation and the axial location of the peak were independent of the initial phase difference. Two-frequency excitation also has its limitations, since axisymmetric waves are damped beyond the potential core. Higher spreading rates are obtained when multi-modal forcing is applied.

Raman, Ganesh↗
DOE OSTI2023

Revisiting Néel 60 years on: The magnetic anisotropy of L1 0 FeNi (tetrataenite)

The magnetocrystalline anisotropy energy of atomically ordered L1 0 FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure framework. Two compositions are examined: equiatomic Fe 0.5 Ni 0.5 and an Fe-rich composition, Fe 0.56 Ni 0.44 . It is confirmed that, for the single crystals modeled in this work, the leading-order anisotropy coefficient K 1 dominates the higher-order coefficients K 2 and K 3 . To enable comparison with experiment, the effects of both imperfect atomic long-range order and finite temperature are included. While our computational results initially appear to undershoot the measured experimental values for this system, careful scrutiny of the original analysis due to Néel et al. [J. Appl. Phys. 35, 873 (1964)] suggests that our computed value of K 1 is, in fact, consistent with experimental values, and that the noted discrepancy has its origins in the nanoscale polycrystalline, multivariant nature of experimental samples, that yields much larger values of K 2 and K 3 than expected a priori. These results provide fresh insight into the existing discrepancies in the literature regarding the value of tetrataenite’s uniaxial magnetocrystalline anisotropy in both natural and synthetic samples.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On-the-fly autonomous control of neutron diffraction via physics-informed Bayesian active learning

We demonstrate the first live, autonomous control over neutron diffraction experiments by developing and deploying ANDiE: the autonomous neutron diffraction explorer. Neutron scattering is a unique and versatile characterization technique for probing the magnetic structure and behavior of materials. However, instruments at neutron scattering facilities in the world is limited, and instruments at such facilities are perennially oversubscribed. We demonstrate a significant reduction in experimental time required for neutron diffraction experiments by implementation of autonomous navigation of measurement parameter space through machine learning. Prior scientific knowledge and Bayesian active learning are used to dynamically steer the sequence of measurements. We show that ANDiE can experimentally determine the magnetic ordering transition of both MnO and Fe 1.09 Te all while providing a fivefold enhancement in measurement efficiency. Furthermore, in a hypothesis testing post-processing step, ANDiE can determine transition behavior from a set of possible physical models. ANDiE's active learning approach is broadly applicable to a variety of neutron-based experiments and can open the door for neutron scattering as a tool of accelerated materials discovery.

36 MATERIALS SCIENCE↗
NASA NTRS2011

NASA-DoD Lead-Free Electronics Project. DRAFT Joint Test Report

The use of conventional tin-lead (SnPb) in circuit board manufacturing is under ever-increasing political scrutiny due to increasing regulations concerning lead. The "Restriction of Hazardous Substances" (RoHS) directive enacted by the European Union (EU) and a pact between the United States National Electronics Manufacturing Initiative (NEMI), Europe's Soldertec at Tin Technology Ltd. and the Japan Electronics and Information Technology Industries Association (JEITA) are just two examples where worldwide legislative actions and partnerships/agreements are affecting the electronics industry. As a result, many global commercial-grade electronic component suppliers are initiating efforts to transition to lead-free (Pb-free) in order to retain their worldwide market. Pb-free components are likely to find their way into the inventory of aerospace or military assembly processes under current government acquisition reform initiatives. Inventories "contaminated" by Pb-free will result in increased risks associated with the manufacturing, product reliability, and subsequent repair of aerospace and military electronic systems. Although electronics for military and aerospace applications are not included in the RoHS legislation, engineers are beginning to find that the commercial industry's move towards RoHS compliance has affected their supply chain and changed their parts. Most parts suppliers plan to phase out their non-compliant, leaded production and many have already done so. As a result, the ability to find leaded components is getting harder and harder. Some buyers are now attempting to acquire the remaining SnPb inventory, if it's not already obsolete. Original Equipment Manufacturers (OEMs), depots, and support contractors have to be prepared to deal with an electronics supply chain that increasingly provides more and more parts with Pb-free finishes-some labeled no differently than their Pb counterparts-while at the same time providing the traditional Pb parts. The longer the transition period, the greater the likelihood of Pb-free parts inadvertently being mixed with Pb parts and ending up on what are supposed to be Pb systems. As a result, OEMs, depots, and support contractors need to take action now to either abate the influx of Pb-free parts, or accept it and deal with the likely interim consequences of reduced reliability due to a wide variety of matters, such as Pb contamination, high temperature incompatibility, and tin whiskering. Allowance of Pb-free components produces one of the greatest risks to the reliability of a weapon system. This is due to new and poorly understood failure mechanisms, as well as unknown long-term reliability. If the decision is made to consciously allow Pb-free solder and component finishes into SnPb electronics, additional effort (and cost) will be required to make the significant number of changes to drawings and task order procedures. This project is a follow-on effort to the Joint Council on Aging Aircraft/Joint Group on Pollution Prevention (JCAA/JG-PP) Pb-free Solder Project which was the first group to test the reliability of Pb-free solder joints against the requirements of the aerospace and military community.

Kessel, Kurt↗
NASA NTRS2019

Fusion-Enabled Pluto Orbiter and Lander

Direct Fusion Drive (DFD) is a unique fusion engine concept based on the Princeton Field-Reversed Configuration (PFRC) fusion reactor conceived by Dr. Sam Cohen of the Princeton Plasma Physics Laboratory. DFD would enable the Pluto orbiter and lander context mission and more broadly enable true "rapid transit" to outer-planet and near interstellar space. The truly game-changing levels of thrust and power in a modestly sized package could integrate with our current launch infrastructure while radically expanding the science capability of these missions. Our Phase I was our first funded work on the DFD, with previous work at PSS occurring only under internal R&D. We established the feasibility of our Pluto mission trajectories using straight-line and planar models, including a departure spiral from Earth and insertion at Pluto. We developed our first thrust and specific impulse model using the results of the UEDGE multi-fluid code. Our specific power model was improved. During this Phase II effort, we continued our efforts to increase the fidelity of the designs for the RF, magnet, and shielding subsystems. Dedicated thrust augmentation experiments were run on the PFRC experiment, using a supersonic gas puffing valve. For the first time, we analyzed the design of a closed-loop operation mode and estimated the hardware that would be required for a dual-mode engine. In an exciting new development, we have invented a new thermophotovoltaic thermal conversion method that has the potential to have efficiencies of a Brayton or Stirling system. Our report presents details of these analyses. Our roadmap to bringing DFD to flight predicts that with sufficient support, a first flight unit could be built by 2040. We anticipate that three machine generations are required before this point: a ~1 T PFRC-3 machine hitting new plasma temperature and density levels, a ~5 T PFRC-4 machine with first demonstration of D-3He fusion, and a flight. (The current experiment, PFRC-2, is limited to about 0.1 T). In order to achieve a flight in 2035-2040, the TRL of the supporting systems must be increased in parallel, including low mass radiators, cryogenic propellant storage, and large (>100 kW) thermal conversion systems. Fortunately, many of these systems are dual-use and are required for other technologies including fission systems, so DFD would contribute to and benefit from those programs. This NIAC support and the results of our work have led to multiple follow-on contracts. We won two NASA STTRs focused on DFD subsystems, one on the RF system and one on the superconducting magnets, and our magnet STTR is now midway through a Phase II. We will be receiving a superconducting test magnet for experiments at PPPL this summer. In addition, we won an ARPA-E OPEN grant; this is the first time that OPEN has included fusion technologies, and we are part of a cohort of three alternative fusion companies now supported directly by DOE. We are very optimistic that if we are able to meet our experimental milestones in the next 12-18 months, we will be competitive for additional DOE grants to build PFRC-3.

Propulsion↗
DOE OSTI2024

Precision-controlled ultrafast electron microscope platforms. A case study: Multiple-order coherent phonon dynamics in 1T-TaSe2 probed at 50 fs–10 fm scales

We report on the first detailed beam tests attesting the fundamental principle behind the development of high-current-efficiency ultrafast electron microscope systems where a radio frequency (RF) cavity is incorporated as a condenser lens in the beam delivery system. To allow for the experiment to be carried out with a sufficient resolution to probe the performance at the emittance floor, a new cascade loop RF controller system is developed to reduce the RF noise floor. Temporal resolution at 50 fs in full-width-at-half-maximum and detection sensitivity better than 1% are demonstrated on exfoliated 1T-TaSe2 system under a moderate repetition rate. To benchmark the performance, multi-terahertz edge-mode coherent phonon excitation is employed as the standard candle. The high temporal resolution and the significant visibility to very low dynamical contrast in diffraction signals via high-precision phase-space manipulation give strong support to the working principle for the new high-brightness femtosecond electron microscope systems.

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

Overview of the fusion nuclear science facility, a credible break-in step on the path to fusion energy

The Fusion Nuclear Science Facility (FNSF) is examined here as part of a two step program from ITER to commercial power plants. This first step is considered mandatory to establish the materials and component database in the real fusion in-service environment before proceeding to larger electricity producing facilities. The FNSF can be shown to make tremendous advances beyond ITER, toward a power plant, particularly in plasma duration and fusion nuclear environment. A moderate FNSF is studied in detail, which does not generate net electricity, but does reach the power plant blanket operating temperatures. The full poloidal Dual Coolant Lead Lithium (DCLL) blanket is chosen, with alternates being the Helium Cooled Lead Lithium (HCLL) and Helium Cooled Ceramic Breeder/Pebble Bed (HCCB/PB). Several power plant relevant choices are made in order to follow the philosophy of targeted technologies. Any fusion core component must be qualified by fusion relevant neutron testing and highly integrated non-nuclear testing before it can be installed on the FNSF in order to avoid the high probability of constant failures in a plasma-vacuum system. A range of missions for the FNSF, or any fusion nuclear facility on the path toward fusion power plants, are established and characterized by several metrics. A conservative physics strategy is pursued to accommodate the transition to ultra-long plasma pulses, and parameters are chosen to represent the power plant regime to the extent possible. An operating space is identified, and from this, one point is chosen for further detailed analysis, with R = 4.8 m, a = 1.2 m, IP = 7.9 MA, BT = 7.5 T, βN Gr = 0.9, fBS = 0.52, q95 = 6.0, H98 ∼1.0, and Q = 4.0. The operating space is shown to be robust to parameter variations. A program is established for the FNSF to show how the missions for the facility are met, with a He/H, a DD and 5 DT phases. The facility requires ∼25 years to complete its DT operation, including 7.8 years of neutron production, and the remaining spent on inspections and maintenance. The DD phase is critical to establish the ultra-long plasma pulse lengths. The blanket testing strategy is examined, and shows that many sectors have penetrations for heating and current drive (H/CD), diagnostics, or Test Blanket Modules (TBMs). The hot cell is a critical facility element in order for the FNSF to perform its function of developing the in-service material and component database. The pre-FNSF R&D is laid out in terms of priority topics, with the FNSF phases driving the time-lines for R&D completion. A series of detailed technical assessments of the FNSF operating point are reported in this issue, showing the credibility of such a step, and more detailed emphasis on R&D items to pursue. These include nuclear analysis, thermo-mechanics and thermal-hydraulics, liquid metal thermal hydraulics, transient thermo-mechanics, tritium analysis, maintenance assessment, magnet specification and analysis, materials assessments, core and scrape-off layer (SOL)/divertor plasma examinations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Electronic structure and topology across T c in the magnetic Weyl semimetal Co 3 Sn 2 S 2

Co 3 Sn 2 S 2 is a magnetic Weyl semimetal, in which ferromagnetic ordering at 177 K is predicted to stabilize Weyl points. We perform temperature and spatial dependent angle--resolved photoemission spectroscopy measurements through the Curie temperature (T c ), which show large band shifts and renormalization concomitant with the onset of magnetism. We argue that Co 3 Sn 2 S 2 evolves from a Mott ferromagnet below T c to a correlated metallic state above T c . To understand the magnetism, we derive a tight-binding model of Co-3d x 2 -y 2 orbitals on the kagome lattice. At the filling obtained by first-principles calculations, this model reproduces the ferromagnetic ground state, and results in the reduction of Coulomb interactions due to cluster effects. Using a disordered local moment simulation, we show how this reduced Hubbard U leads to a collapse of the bands across the magnetic transition, resulting in a correlated state which carries associated characteristic photoemission signatures that are distinct from those of a simple lifting of exchange splitting. Finally, the behavior of topology across T c is discussed in the context of this description of the magnetism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Quasicrystal stability and nucleation kinetics from density functional theory

The aperiodic order of quasicrystals bridges the amorphous and crystalline regime, so it has remained unclear whether quasicrystals are metastable or stable phases of matter. Density functional theory is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio methods. Here, in this work, we perform first-principles calculations on quasicrystal nanoparticles of increasing size, from which we can directly extrapolate their bulk and surface energies. Using this technique, we determine with high confidence that the icosahedral quasicrystals ScZn 7.33 and YbCd 5.7 are ground-state phases, thus revealing that translational symmetry is not a necessary condition for the zero-temperature stability of inorganic solids. Although we found the ScZn 7.33 quasicrystal to be thermodynamically stable, we show on a mixed thermodynamic and kinetic phase diagram that its solidification from the melt is limited by nucleation, which illustrates why even stable materials may be kinetically challenging to grow. Our techniques broadly open the door to first-principles investigations into the structure–bonding–stability relationships of aperiodic materials.

density functional theory↗
DOE OSTI2025

Depinning, melting, and sliding of generalized Wigner crystals in Moiré systems

We numerically examine the depinning, sliding, and melting of commensurate and incommensurate Wigner crystals on two-dimensional hexagonal periodic substrates near fillings of 1 / 3 , 1 / 2 , and 2 / 3 to model the dynamics of generalized Wigner crystals in moiré heterostructures. At low temperatures where thermal fluctuations are irrelevant, for commensurate fillings we find a strongly pinned state that depins into a sliding crystal, while at incommensurate fillings the depinning threshold is strongly reduced. For fillings below 1 / 2 , the depinning occurs in a two-step process. Above the first depinning threshold, there is an extended range of drives where the conduction occurs via the sliding of antikinks along the charge stripes, followed by a second threshold where all the charges begin to slide. At finite temperatures, the external driving reduces the effective melting temperature at commensurate fillings and enhances creep at incommensurate fillings. We show that depinning into different sliding states, such as moving fluids or moving crystals, produces nonlinear features in the transport curves. We also show that transport is asymmetric on either side of a commensurate filling due to the different dynamics for interstitials versus holes in the commensurate structure. A variety of sliding states should be accessible for generalized Wigner crystals at finite temperatures even for low drives. If experiments can realize sliding dynamics in moiré systems, it would open another class of commensurate and incommensurate phases for study. Additionally, the sliding dynamics and antikink flow could provide unique functionalities for charge transport in moiré heterostructures. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗