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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Steady-state solution to the conduction problem of a spherical balloon radiometer, phases 1 and 2

A satellite system proposed for observing the earth's radiation balance employing spherical balloon radiometers is investigated. In the steady-state condition of radiative equilibrium, the magnitudes of absorbed external irradiances are sensed by internal radiometers mounted on the skin of each balloon. The temperatures of the radiometers are monitored as a measure of the balloons' internal irradiances (equal to absorbed external irradiances) and telemetered to earth. The effect of the magnitude of irradiant sources, balloon thickness, and thermal conductivity on the conduction of heat is assessed mathematically in order to determine its impact on measurement accuracy. Results indicate that observations are acceptable during daytime and nighttime modes of operation.

House, F. B.↗
DOE OSTI2020

Impact of nematicity on the relationship between antiferromagnetic fluctuations and superconductivity in FeSe 0.91 S 0.09 under pressure

The sulfur-substituted FeSe system, FeSe 1 - x S x , provides a versatile platform for studying the relationship among nematicity, antiferromagnetism, and superconductivity. Herein, by nuclear magnetic resonance (NMR) and resistivity measurements up to 4.73 GPa on FeSe 0.91 S 0.09 , we established the pressure- ( p -) temperature ( T ) phase diagram in which the nematic state is suppressed with pressure showing a nematic quantum phase transition (QPT) around p = 0.5 GPa , two superconductivity (SC) regions separated by the QPT appear, and antiferromagnetic (AFM) phase emerges above ~ 3.3 GPa . From the NMR results up to 2.1 GPa, AFM fluctuations are revealed to be characterized by the stripe-type wave vector which remains the same for the two SC regions. Furthermore, the electronic state is discovered to change in character from non-Fermi liquid to Fermi liquid around the nematic QPT and persists up to ~ 2.1 GPa . In addition, although the AFM fluctuations correlate with T c in both SC states, demonstrating the importance of the AFM fluctuations for the appearance of SC in the system, we found that, when nematic order is absent, T c is strongly correlated with the AFM fluctuations whereas T c weakly depends on the AFM fluctuations when nematic order is present. Our findings on FeSe 0.91 S 0.09 were shown to be applied to the whole FeSe 1 - x S x system and offer an insight into the relationship between AFM fluctuations and SC in Fe-based superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Glasses denser than the supercooled liquid

When aged below the glass transition temperature, T g , the density of a glass cannot exceed that of the metastable supercooled liquid (SCL) state, unless crystals are nucleated. The only exception is when another polyamorphic SCL state exists, with a density higher than that of the ordinary SCL. Experimentally, such polyamorphic states and their corresponding liquid–liquid phase transitions have only been observed in network-forming systems or those with polymorphic crystalline states. In otherwise simple liquids, such phase transitions have not been observed, either in aged or vapor-deposited stable glasses, even near the Kauzmann temperature. Here, we report that the density of thin vapor-deposited films of N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) can exceed their corresponding SCL density by as much as 3.5% and can even exceed the crystal density under certain deposition conditions. We identify a previously unidentified high-density supercooled liquid (HD-SCL) phase with a liquid–liquid phase transition temperature (T LL ) ~35 K below the nominal glass transition temperature of the ordinary SCL. Additionally, the HD-SCL state is observed in glasses deposited in the thickness range of 25 to 55 nm, where thin films of the ordinary SCL have exceptionally enhanced surface mobility with large mobility gradients. The enhanced mobility enables vapor-deposited thin films to overcome kinetic barriers for relaxation and access the HD-SCL state. The HD-SCL state is only thermodynamically favored in thin films and transforms rapidly to the ordinary SCL when the vapor deposition is continued to form films with thicknesses more than 60 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Resilience of the slow component in timescale separated synchronized oscillators

Physiological networks are usually made of a large number of biological oscillators evolving on a multitude of different timescales. Phase oscillators are particularly useful in the modelling of the synchronization dynamics of such systems. If the coupling is strong enough compared to the heterogeneity of the internal parameters, synchronized states might emerge where phase oscillators start to behave coherently. Here, we focus on the case where synchronized oscillators are divided into a fast and a slow component so that the two subsets evolve on separated timescales. We assess the resilience of the slow component by, first, reducing the dynamics of the fast one using Mori-Zwanzig formalism. Second, we evaluate the variance of the phase deviations when the oscillators in the two components are subject to noise with possibly distinct correlation times. From the general expression for the variance, we consider specific network structures and show how the noise transmission between the fast and slow components is affected. Interestingly, we find that oscillators that are among the most robust when there is only a single timescale, might become the most vulnerable when the system undergoes a timescale separation. We also find that layered networks seem to be insensitive to such timescale separations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Resilience of the slow component in timescale-separated synchronized oscillators

Physiological networks are usually made of a large number of biological oscillators evolving on a multitude of different timescales. Phase oscillators are particularly useful in the modelling of the synchronization dynamics of such systems. If the coupling is strong enough compared to the heterogeneity of the internal parameters, synchronized states might emerge where phase oscillators start to behave coherently. Here, we focus on the case where synchronized oscillators are divided into a fast and a slow component so that the two subsets evolve on separated timescales. We assess the resilience of the slow component by, first, reducing the dynamics of the fast one using Mori-Zwanzig formalism. Second, we evaluate the variance of the phase deviations when the oscillators in the two components are subject to noise with possibly distinct correlation times. From the general expression for the variance, we consider specific network structures and show how the noise transmission between the fast and slow components is affected. Interestingly, we find that oscillators that are among the most robust when there is only a single timescale, might become the most vulnerable when the system undergoes a timescale separation. We also find that layered networks seem to be insensitive to such timescale separations.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2008

Evolution of Government and Industrial Partnerships to Open the Space Frontier

If the logical extension of the current exploration program is to develop self-sustaining settlements on the Moon and Mars over the next few centuries, then there is a path that takes civilization from its current one planet existence to a multi-world future. By considering the far term goal of space settlements as a desired endpoint and using the current state as a starting point, the policy drivers and potential pathways to the goal of sustainable space settlements can be explored. This paper describes a three-phased evolution of government and industrial partnerships from current day relationships to a time when there are sustainable settlements in space. Phase I details the current state government-led exploration while Phase III describes a desired endpoint of self-sufficient settlements in space. Phase II is an important transition phase, which acts as a bridge between now and the future. This paper discusses the critical evolution that must take place in two key areas to ensure a thriving future in space; space transportation and the right to use space property and resources. This paper focuses on the enabling role of government necessary to achieve United States (U.S.) goals for space exploration and open the frontier.

Martin, Gary L.↗
DOE OSTI2020

Hugoniot states and optical response of soda lime glass shock compressed to 120 GPa

In contrast to relatively pure silica glass (fused silica-FS), commercial silica-rich glasses contain significant fractions of additional oxide components. In particular, soda-lime glass (SLG) consists of approximately 71% SiO 2 by weight, which raises the question: what is the effect of additional cations on the shock compression response of silica-rich glasses? To address this concern, plate impact experiments were conducted to determine the high-pressure Hugoniot states for shocked SLG (37 to 120 GPa) and compared with recently reported results on FS. Using laser interferometry, particle velocity profiles were measured at the impact surface and the SLG/LiF window interface. In all experiments, the transmitted profiles show a single shock wave, with no features indicative of a phase transformation. The Hugoniot states determined from the wave profiles are described well using a linear shock velocity–particle velocity relation. Interferometry measurements (using 1550-nm wavelength laser) at the impact surface show that SLG is transparent when shocked to 55 GPa, transparent for tens of nanoseconds after impact between 55 and 81 GPa, and opaque beyond 81 GPa. From impact surface measurements, a linear relationship between the apparent and true particle velocity was observed, resulting in a linear relationship between the refractive index (at 1550 nm) and density. At 120 GPa, the SLG density is nearly twice its ambient value, indicating that SLG can achieve highly dense amorphous states. When compared to FS, shocked SLG is much less compressible and likely does not transform to a crystalline phase. A plausible explanation for this difference is indicated.

58 GEOSCIENCES↗
DOE OSTI2020

Interfaces and the extended Hilbert space of Chern-Simons theory

The low energy effective field theories of (2 + 1) dimensional topological phases of matter provide powerful avenues for investigating entanglement in their ground states. In [1] the entanglement between distinct Abelian topological phases was investigated through Abelian Chern-Simons theories equipped with a set of topological boundary conditions (TBCs). In the present paper we extend the notion of a TBC to non-Abelian Chern-Simons theories, providing an effective description for a class of gapped interfaces across non-Abelian topological phases. These boundary conditions furnish a defining relation for the extended Hilbert space of the quantum theory and allow the calculation of entanglement directly in the gauge theory. Because we allow for trivial interfaces, this includes a generic construction of the extended Hilbert space in any (compact) Chern-Simons theory quantized on a Riemann surface. Additionally, this provides a constructive and principled definition for the Hilbert space of effective ground states of gapped phases of matter glued along gapped interfaces. Lastly, we describe a generalized notion of surgery, adding a powerful tool from topological field theory to the gapped interface toolbox.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

Phase Transition in Dusty Plasmas: A Microphysical Description

Dust grains immersed in plasma discharges acquire a large negative charge and settle into a dust cloud at the edge of the sheath. In this region, the plasma ions stream toward the electrode at a velocity u approx. cs=(T(sub e)/m(sub i))(exp 1/2). Experimentally at sufficiently high gas pressure P, the random kinetic energy of the grains is damped by gas friction, and the grains are strongly coupled and self-organize into a crystalline configuration. For lower pressures despite the dissipation of grain kinetic energy to gas friction, the dust grains reach a steady-state kinetic temperature T(sub d) which is much larger than the temperature of any other component in the plasma. T(sub d) is so large that the dust acts like a fluid. We have used the dynamically shielded dust (DSD) model to simulate these physical processes. We find that the known experimental features are nicely reproduced in the simulations, and that additional features are revealed. In the figure we plot the variation of T(sub d) as P is continuously varied in a DSD code run. A marked difference is evident between the critical pressure P(sub m) for the melting transition as P is decreased, and the critical pressure P(sub c) for the condensation transition as P is increased. For P(sub m) is less than P is less than P(sub c), mixed phase states are seen. This hysteresis occurs because the instability which triggers melting is different from the instability that heats the dust in the fluid phase and inhibits freezing. At low pressure, the dust is subject to a two-stream instability with the ions. This instability is responsible for the high temperature of the dust at low pressure. The basic physics underlying the melting transition has been elucidated in a series of papers. We are developing a first-principles analytic approach to the melting transition, which embodies the same physics that is present in the DSD code.

Joyce, Glenn↗
DOE OSTI2022

Computational discovery of two-dimensional rare-earth iodides: promising ferrovalley materials for valleytronics

Two-dimensional Ferrovalley materials with intrinsic valley polarization are rare but highly promising for valley-based nonvolatile random access memory and valley filter devices. These ferromagnetic materials exhibit valleys at or near the Fermi level with intrinsic magnetism. The strong coupling between magnetism and spin–orbit coupling induces intrinsic valley polarization. Using Kinetically Limited Minimization, an unconstrained crystal structure prediction algorithm, and prototype sampling based on first-principles calculations, we have discovered new Ferrovalley materials, rare-earth iodides RI 2 , where R is a rare-earth element belonging to Sc, Y, or La-Lu, and I is Iodine. The rare-earth iodides are layered and demonstrate either 2H, 1T, or 1T d phase as the ground state in bulk, analogous to transition metal dichalcogenides (TMDCs). The calculated exfoliation energy of monolayers (MLs) is comparable to that of graphene and TMDCs, suggesting possible experimental synthesis. The MLs in the 2H phase exhibit ferromagnetism due to unpaired electrons in d and f orbitals. Throughout the rare-earth series, d bands have valley polarization at K and $\overline{K}$ points in the Brillouin zone in the vicinity of the Fermi level. Large intrinsic valley polarization in the range of 15–143 meV without external stimuli is observed in these Ferrovalley materials, which can be enhanced further by applying an in-plane bi-axial strain. These valleys can selectively be probed and manipulated for information storage and processing, potentially offering superior performance beyond conventional electronics and spintronics. Here we further show that the 2H ferromagnetic phase of RI 2 MLs possesses non-zero Berry curvature and exhibits anomalous valley Hall effect with considerable anomalous Hall conductivity. Our work will incite exploratory synthesis of the predicted Ferrovalley materials and their application in valleytronics and beyond.

2D materials↗
DOE OSTI2021

Magnetic crystalline-symmetry-protected axion electrodynamics and field-tunable unpinned Dirac cones in EuIn 2 As 2

Knowledge of magnetic symmetry is vital for exploiting nontrivial surface states of magnetic topological materials. EuIn 2 As 2 is an excellent example, as it is predicted to have collinear antiferromagnetic order where the magnetic moment direction determines either a topological-crystalline-insulator phase supporting axion electrodynamics or a higher-order-topological-insulator phase with chiral hinge states. Here, we use neutron diffraction, symmetry analysis, and density functional theory results to demonstrate that EuIn 2 As 2 actually exhibits low-symmetry helical antiferromagnetic order which makes it a stoichiometric magnetic topological-crystalline axion insulator protected by the combination of a 180° rotation and time-reversal symmetries: $C_2 × \mathcal{T} =$ 2'. Surfaces protected by 2' are expected to have an exotic gapless Dirac cone which is unpinned to specific crystal momenta. All other surfaces have gapped Dirac cones and exhibit half-integer quantum anomalous Hall conductivity. We predict that the direction of a modest applied magnetic field of $μ_0H ≈$ 1 to 2 T can tune between gapless and gapped surface states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Defect Equilibria from First Principles: From Widegap Oxides to Topological Semimetals

Materials functionality and performance is rarely determined by the ideal crystal alone but is usually affected by formation of imperfections and the solution of impurities. In some applications, such as solar thermochemical hydrogen generation, defect formation is the fundamentally enabling mechanism of the desired functionality. In other cases, such as Cd3As2 topological semimetals, unintentional self-doping presents an obstacle to the access to the unique electronic properties. In either case, a quantitative understanding of the relevant defect mechanism is essential for developing design strategies. This presentation will touch upon numerous aspects in the computational simulation of defect equilibria, including non-equilibrium design strategies, the coupling of solid state and gas-phase reactions, dopant-defect and defect-defect interactions, both attractive and repulsive, the accuracy of total energy functionals and electronic structure methods, and the role of the shape of the density of states for the charge balance condition and Fermi level position, as well as machine-learning prediction of defect energies (1). Specific materials systems include Ga2O3 (2), Cd3As2 (3), and (Sr,Ce)MnO3 (4). (1) M.D. Witman, A. Goyal, T. Ogitsu, A.H. McDaniel, S. Lany, Nat. Comput. Sci. 3, 675 (2023). (2) A. Goyal, A. Zakutayev, V. Stevanovic, S. Lany, J. Appl. Phys. 129, 245704 (2021). (3) C. Brooks, M. van Schilfgaarde, D. Pashov, J.N. Nelson, K. Alberi, D.S. Dessau, S. Lany, Phys. Rev. B 107, 224110 (2023). (4) A. Goyal, M.D. Sanders, R.P. O'Hayre, S. Lany, PRX Energy 3, 013008 (2024).

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2025

Large-𝑁 SU(4) Schwinger boson theory for coupled-dimer antiferromagnets

Here, we develop a systematic large-𝑁 expansion based on the Schwinger boson representation of SU(4) coherent states of dimers for the paradigmatic spin-1/2 bilayer square lattice Heisenberg antiferromagnet. This system exhibits a quantum phase transition between a quantum paramagnetic state and a Néel order state, driven by the coupling constant 𝑔 = 𝐽′/𝐽, which is defined as the ratio between the interdimer 𝐽′ and intradimer 𝐽 exchange interactions. We demonstrate that this approach accurately describes static and dynamic properties on both sides of the quantum phase transition. The critical coupling constant 𝑔 𝑐 ≈ 0.42 and the dynamic spin structure factor reproduce quantum Monte Carlo results with high precision. Notably, the 1/𝑁 corrections reveal the longitudinal mode of the magnetically ordered phase along with the overdamping caused by its decay into the two-magnon continuum. The present large-𝑁 SU(4) Schwinger boson theory can be extended to more general cases of quantum paramagnets that undergo a quantum phase transition into magnetically ordered states.

Schwinger boson method↗
DOE OSTI2022

Tracking the nematicity in cuprate superconductors: a resistivity study under uniaxial pressure

Overshadowing the superconducting dome in hole-doped cuprates, the pseudogap state is still one of the mysteries that no consensus can be achieved. It has been suggested that the rotational symmetry is broken in this state and may result in a nematic phase transition, whose temperature seems to coincide with the onset temperature of the pseudogap state $T^{\,*}$ around optimal doping level, raising the question whether the pseudogap results from the establishment of the nematic order. Here we report results of resistivity measurements under uniaxial pressure on several hole-doped cuprates, where the normalized slope of the elastoresistivity ζ can be obtained as illustrated in iron-based superconductors. The temperature dependence of ζ along particular lattice axis exhibits kink feature at Tk and shows Curie–Weiss-like behavior above it, which may suggest a spontaneous nematic transition. While Tk seems to be the same as $T^{\,*}$ around the optimal doping and in the overdoped region, they become very different in underdoped La$_{2-x}$SrxCuO 4 . Our results suggest that the nematic order, if indeed existing, is an electronic phase within the pseudogap state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Space-qualified submillimeter radiometer

The purpose of this research was to develop a reliable submillimeter wave spectrometer for space-borne high frequency spectral line work. The emphasis was on improving the efficiency of frequency multipliers to limit the system components to rugged, low power consumption solid-state devices. This research has allowed Millitech to develop increased efficiency and performance in Millitech's existing line of submillimeter components and systems. Millitech has fabricated and tested a complete solid-state spectrometer front end for use at 560 GHz (the 1(sub 10) to 1(sub 01) transition of water vapor). The spectrometer was designed with the rigors of flight conditions in mind. The spectrometer uses a phase-locked, solid-state Gunn diode oscillator as the local oscillator, employing a tripler to produce about 3 mW of power at 285 GHz, and a low noise second harmonic waveguide mixer which requires less than 2 mW of LO power. The LO (and the signal) is injected into the mixer by means of a quasioptical diplexer. The measured system noise temperature is 2800 K (DSB) over 400 MHz. The whole spectrometer front end is compact (21 cm by 21 cm by 24 cm), light (7.4 kg), and has a power consumption of less than 8 W. Other topics explored in this work include compact frequency agile phase lock loops, optical filters, and InP Gunn oscillators for low noise applications. As a result of this research, the improvement in the design of multipliers and harmonic mixers will allow their use as the LO power for a variety of satellite-borne receivers operating in the 200 to 600 GHz frequency range.

Huguenin, G. R.↗
DOE OSTI2020

One-colour (~220 nm) resonance-enhanced (S 1 –S 0 ) multi-photon dissociation of acetylene: probe of the C 2 A 1 Π u – X 1 Σ + g band by frequency-modulation spectroscopy

In a recent paper, we demonstrated that one-colour (~220 nm), resonance-enhanced (S 1 –S 0 ), photodissociation of acetylene generates strong $C_2$ Swan band ($d^3Π_g–a^3Π_u$) and $C_2$ Deslandres-d'Azambuja band ($C^1Π_g–A^1Π_u$) fluorescence, and long-lived (>3 µs) fluorescence from an electronically-excited $C_2$H * species. It was not known whether the $C_2A^1Π_u$ and $X^1Σ^+_g$ states are also directly populated in this process. In this paper, multiple vibration-rotation transitions between the $C_2A$-state v = 2 and the X-state v = 0 level are examined by time-resolved frequency-modulation (FM) spectroscopy. The photolysis laser wavelength is tuned into resonance at the one-photon level with S 1 –S 0 transitions that populate individual rotational levels of the S 1 $_{trans}$-conformer $3^2,3^3,$ and $3^4$ vibrational states. By comparing the phase of the FM signals from the $C_2A–X$ transitions with that from the Rb D 1 -line absorption transition, we determine that, for all of the probed A–X transitions, the X-state level is more populated than the A-state level. We propose that the acetylene S 1 level is excited by the second photon to an acetylene dissociation precursor state, which undergoes sequential C-H bond-breaking to produce the $C_2X$ state. The dissociation precursor is assigned as the $1^1B_g(trans-bent)/1^1B_1(cis-bent)$ valence state, which correlates to a doubly-excited configuration, $(1π_u)^2(1π_g)^2$, at linear geometry. Based on the rotational distributions of the $C_2X$-state fragments, we believe that at least one of the transition states involved in the photolysis via S 1 $3^4$ has a larger CC-H bend-angle for the departing H-atom than that involved in the S 1 $3^2$ and $3^3$ photolysis.

74 ATOMIC AND MOLECULAR PHYSICS↗