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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Controlling Noncollinear Ferromagnetism in van der Waals Metal–Organic Magnets

Van der Waals (vdW) magnets both allow exploration of fundamental 2D physics and offer a route toward exploiting magnetism in next generation information technology, but vdW magnets with complex, noncollinear spin textures are currently rare. We report here the syntheses, crystal structures, magnetic properties and magnetic ground states of four bulk vdW metal–organic magnets (MOMs): FeCl 2 (pym), FeCl 2 (btd), NiCl 2 (pym), and NiCl 2 (btd), pym = pyrimidine and btd = 2,1,3-benzothiadiazole. Using a combination of neutron diffraction and bulk magnetometry we show that these materials are noncollinear magnets. Although only NiCl 2 (btd) has a ferromagnetic ground state, we demonstrate that low-field hysteretic metamagnetic transitions produce states with net magnetization in zero-field and high coercivities for FeCl 2 (pym) and NiCl 2 (pym). By combining our bulk magnetic data with diffuse scattering analysis and broken-symmetry density-functional calculations, we probe the magnetic superexchange interactions, which when combined with symmetry analysis allow us to suggest design principles for future noncollinear vdW MOMs. These materials, if delaminated, would prove an interesting new family of 2D magnets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Electronic glasses from a broken gauge symmetry in disorder-free systems

Glass phases can be stabilized by quenched disorders, as in most spin-glass materials, or self-generated through kinetic freezing in disorder-free systems. A canonical example of the latter is structural glasses, which have been extensively studied for many decades. Yet, how the rugged energy landscape of a glass phase is spontaneously generated in disorder-free systems remains one of the key questions in glass physics. Here, in this work, we present a general electronic mechanism for the emergence of glassy phase using the example of itinerant electrons coupled to XY spins on a lattice. This model can also be viewed as the mean-field theory of a superconducting system with attractive density-density interactions. Intriguingly, the electron gauge symmetry in the strong pairing limit gives rise to a macroscopic degeneracy of XY spins. In the presence of electron hopping that breaks the gauge symmetry, the lifting of the extensive degeneracy leads to a glass phase with disordered pairings. Our findings highlight a scenario in which a glassy state originates from the breaking of quantum gauge symmetry without quenched disorders.

XY model↗
DOE OSTI2025

H-cluster Intermediates and Catalytic Properties of Clostridium pasteurianum [FeFe]-Hydrogenase III

[FeFe]-Hydrogenases are structurally diverse enzymes that catalyze reversible H2 activation at a catalytic cofactor or H-cluster. The H-cluster is a [4Fe-4S] cubane linked by a cysteine thiolate to a diiron subsite containing unique CO, CN-, and dithiomethylamine ligands. The established H-cluster resting state of [4Fe-4S]2+-[FeII-FeI], or Hox, functions in H2 binding and oxidation, or by proton-coupled reduction initiates H2 evolution. In contrast, in Clostridium pasteurianum [FeFe]-hydrogenase III (CpIII) the resting state of the H-cluster is fully oxidized, [4Fe-4S]2+-[FeII-FeII], or Hox+1. To begin to understand if Hox+1 has a role in the mechanism of CpIII, we determined the spectroscopic and redox properties of CpIII H-cluster states under catalytic conditions. CpIII poised in Hox+1 and either equilibrated under 1 atm of H2 or reduced with sodium dithionite, resulted in a mixture of reduced states including Hox (Em8 = -407 mV), Htrans-like [4Fe-4S]+-[FeII-FeII] (Em8 = -418 mV), Hred [4Fe-4S]+-[FeII-FeI], and HredH+ [4Fe-4S]2+-[FeI-FeI] (Em8 = -455-480 mV). Under H2 the population of the Htrans-like state was >20-fold higher than Hox, implicating a role in CpIII catalysis. Unlike other enzymes, there was no spectral evidence of fully reduced states, such as HsredH+ ([4Fe-4S]+-[FeI-FeI]) or Hhyd ([4Fe-4S]+-[FeII-FeII]-H-). Thus, while the H-cluster states of CpIII encompass most of the catalytic intermediates, it is either unable to form HsredH+ and Hhyd, or these states are highly destabilized in CpIII. Thus, these results demonstrate that catalytic intermediates of reduced CpIII differ from the typical intermediates of other catalytic [FeFe]-hydrogenases and may explain the catalytic preference for H2 production.

08 HYDROGEN↗
DOE OSTI2025

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗
DOE OSTI2025

Cyclotron resonance in a kagome spin liquid candidate material

We propose cyclotron resonance as an optical probe for emergent fractionalized excitations in U⁡(1) quantum spin liquids, focusing on kagome antiferromagnets. In contrast to conventional systems, where cyclotron resonance directly couples to charged carriers, spinons in spin liquids are charge-neutral and interact only through an emergent gauge field, making direct probing challenging. We identify two key mechanisms by which an external physical electromagnetic field induces emergent electric and magnetic fields, enabling indirect coupling to spinons. Using these mechanisms, we compute the absorption rate of the cyclotron resonance response for Dirac spinons forming Landau levels. Our analysis shows that, although the absorption per layer is small, the absence of a skin-depth limitation in insulating spin liquids allows for cumulative absorption comparable to graphene in realistic sample sizes for the recently discovered spin-liquid candidate material YCu 3⁢ (OH) 6⁢ Br 2 ⁢[Br 1−𝑦 ⁢(OH) 𝑦 ]. Furthermore, our proposed cyclotron-resonance measurement is a decisive, practical test for spinon Landau levels, providing quantitative expectations where clear experimental evidence has so far been lacking.

Dzyaloshinskii-Moriya interaction↗
DOE OSTI2026

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Density-matrix mean-field theory

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short in capturing quantum fluctuations, which restricts their applicability to systems with significant quantum effects. In this article, we propose an improved mean-field theory, density-matrix mean-field theory (DMMFT). DMMFT constructs effective Hamiltonians, incorporating quantum environments shaped by entanglements, quantified by the reduced density matrices. Therefore, it offers a systematic and unbiased approach to account for the effects of fluctuations and entanglements in quantum ordered phases. As demonstrative examples, we show that DMMFT can not only quantitatively evaluate the renormalization of order parameters induced by quantum fluctuations, but can also detect the topological quantum phases. Additionally, we discuss the extensions of DMMFT for systems at finite temperatures and those with disorders. Our work provides an efficient approach to explore phases exhibiting unconventional quantum orders, which can be particularly beneficial for investigating frustrated spin systems in high spatial dimensions.

Physics↗
DOE OSTI2025

Transverse Spin and Momentum Structure of Hadrons in QCD (Final Technical Report)

This final technical report summarizes the work on the award DE-FG02-07ER41460, Transverse Spin and Momentum Structure of Hadrons in QCD. During the performance period, we addressed fundamental questions in nuclear physics, focusing on how hadrons—and, by extension, light nuclei—emerge from quark and gluon interactions within Quantum Chromodynamics (QCD).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1975

Four particle exchange in solid He-3

Calculations which demonstrate a physically important four-atom exchange process in bodycentered cubic He crystal and thus an important four-spin term in the exchange Hamiltonian are discussed. A simple, mean-field analysis of this Hamiltonian appears to account for a number of the perplexing properties of bodycentered cubic He crystal. It is suggested that an understanding of other properties may require treatment of the exact four-spin term.

Mcmahan, A. K.↗
NASA NTRS1983

On neutron star structure and the millisecond pulsar

The millisecond pulsar is the first observed example of a neutron star spinning rapidly enough to approach the Jacobi bifurcation point and thus affords the possibility of constraining neutron star physics. The pulsar must be rotating below the critical frequency at which its equilibrium configuration would become nonaxisymmetric, since the lifetime of this configuration against decay by gravitational radiation is very short. This critical frequency may be used to set a lower limit of 2 x 10 to the 14th g/cu cm on the density of the star. If the mass is 0.5-1.5 solar mass, several of the stiffer neutron star equations of state may be ruled out, and the radius should be less than 16 km. The condition for axisymmetry also imposes an upper limit on the rotation rate to which neutron stars may be spun up by accretion disks in binary systems.

Harding, A. K.↗
NASA NTRS1992

Diabatic dynamic initialization

A generalized dynamical adjustment procedure was applied to a diabatic model to produce balanced initial conditions. Namely, backward adiabatic model integration is followed by forward diabatic model integration, with a high frequency (low pass) filter in the form of the Euler-backward time differencing scheme being applied throughout the whole integration. As a result of the application of such a diabatic dynamic initialization procedure within the Goddard Laboratory for Atmospheres (GLA) 4-D data assimilation system, the following properties of forecasts from initialized fields are achieved right from the beginning of the usual forecast integration: (1) the forecast tendencies (and fields) are free of any noise due to imbalance in initial conditions; (2) the shocks related to an initial imbalance between model physics and dynamics, and especially the substantial initial imbalance of precipitation and evaporation fields, or the initial spin-up effect, are practically removed. Diabatic dynamic initialization has been compared with implicit nonlinear normal mode initialization, and found to be superior in removing the initial spin-up effect, and also in improving the tropical structure. The diabatic dynamic initialization procedure was successfully tested for the GLA system with the use of all conventional data and the GLA satellite data retrievals. It allows a smooth data insertion without any shocks or imbalances, which is highly desirable for efficient functioning of 4-D data assimilation systems. The developed initialization procedure is computationally efficient and in principle easily applicable to different forecast models.

Fox-Rabinovitz, Michael S.↗
NASA NTRS2018

Imaging X-Ray Polarimetry Explorer Mission Attitude Determination and Control Concept

The goal of the Imaging X-Ray Polarimetry Explorer (IXPE) Mission is to expand understanding of high-energy astrophysical processes and sources, in support of NASA's first science objective in Astrophysics: "Discover how the universe works." X-ray polarimetry is the focus of the IXPE science mission. Polarimetry uniquely probes physical anisotropies-ordered magnetic fields, aspheric matter distributions, or general relativistic coupling to black-hole spin-that are not otherwise measurable. The IXPE Observatory consists of Spacecraft and Payload modules. The Payload includes three polarization sensitive, X-ray detector units (DU), each paired with its corresponding grazing incidence mirror module assemblies (MMA). A deployable boom provides the correct separation (focal length) between the DUs and MMAs. These Payload elements are supported by the IXPE Spacecraft. A star tracker is mounted directly with the deployed Payload to minimize alignment errors between the star tracker line of sight (LoS) and Payload LoS. Stringent pointing requirements coupled with a flexible structure and a non-collocated attitude sensor-actuator configuration requires a thorough analysis of control-structure interactions. A non-minimum phase notch filter supports robust control loop stability margins. This paper summarizes the IXPE mission science objectives and Observatory concepts, and then it describes IXPE attitude determination and control implementation. IXPE LoS pointing accuracy, control loop stability, and angular momentum management are discussed.

Attitude Determination and Contro↗
NASA NTRS2006

Lessons from the GP-B Experience for Future Fundamental Physics Missions in Space

Gravity Probe B launched in April 2004 and completed its science data collection in September 2005, with the objective of sub-milliarcsec measurement of two General Relativistic effects on the spin axis orientation of orbiting gyroscopes. Much of the technology required by GP-B has potential application in future missions intended to make precision measurements. The philosophical approach and experiment design principles developed for GP-B are equally adaptable to these mission concepts. This talk will discuss GP-B's experimental approach and the technological and philosophical lessons learned that apply to future experiments in fundamental physics. Measurement of fundamental constants to high precision, probes of short-range forces, searches for equivalence principle violations, and detection of gravitational waves are examples of concepts and missions that will benefit kern GP-B's experience.

Kolodziejczak, Jeffery↗
NASA NTRS1973

Mars physical parameters as determined from Mariner 9 observations of the natural satellites

Derivation of values for the Mars gravity field, as well as the mass and spin axis direction, by processing combined radio and optical data taken with the Mariner 9 spacecraft. The optical data consists of 62 TV photographs of Phobos and Deimos taken during the Mars orbiting phase of Mariner 9. The radio data consists of apoapsis state vectors obtained from 195 one-revolution fits of the Doppler data. A first-order analytic theory is used to model both the satellites and the spacecraft's motion. However, the shallow resonance condition of Mariner 9's orbit necessitated development of a partial second-order theory to model the long-period perturbations which derive from Mars even-order tesseral harmonics. Use of an analytic theory allows rapid and inexpensive processing of both data types simultaneously. The results are in good agreement with those previously published from Mariner 9 Doppler and landmark data.

Born, G. H.↗
NASA NTRS1999

Review of Spinning Spacecraft Dynamics Analyses and Inflight Experience

This paper presents investigations of attitude drift model results and bias trends for the Global Geospace Science (GGS) Interplanetary Physics Laboratory (WIND) and the Polar Plasma Laboratory (POLAR) as well as a study of Sun-only attitude determination for POLAR.

Ottenstein, Neil A.↗
NASA NTRS1999

Review of Spinning Spacecraft Dynamics Analyses and Inflight Experience

This paper presents investigations of attitude drift model results and bias trends for the Global Geospace Science (GGS) Interplanetary Physics Laboratory (WIND) and the Polar Plasma Laboratory (POLAR) as well as a study of Sun-only attitude determination for POLAR.

Ottenstein, Neil A.↗