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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Effect of Directional Array Size on the Measurement of Airframe Noise Components

A study was conducted to examine the effects of overall size of directional (or phased) arrays on the measurement of aeroacoustic components. An airframe model was mounted in the potential core of an open-jet windtunnel, with the directional arrays located outside the flow in an anechoic environment. Two array systems were used; one with a solid measurement angle that encompasses 31.6 deg.of source directivity and a smaller one that encompasses 7.2 deg. The arrays, and sub-arrays of various sizes, measured noise from a calibrator source and flap edge model setups. In these cases, noise was emitted from relatively small, but finite size source regions, with intense levels compared to other sources. Although the larger arrays revealed much more source region detail, the measured source levels were substantially reduced due to finer resolution compared to that of the smaller arrays. To better understand the measurements quantitatively, an analytical model was used to define the basic relationships between array to source region sizes and measured output level. Also, the effect of noise scattering by shear layer turbulence was examined using the present data and those of previous studies. Taken together, the two effects were sufficient to explain spectral level differences between arrays of different sizes. An important result of this study is that total (integrated) noise source levels are retrievable and the levels are independent of the array size as long as certain experimental and processing criteria are met. The criteria for both open and closed tunnels are discussed. The success of special purpose diagonal-removal processing in obtaining integrated results is apparently dependent in part on source distribution. Also discussed is the fact that extended sources are subject to substantial measurement error, especially for large arrays.

Brooks, Thomas F.↗
NASA NTRS1993

Trellis coding with multidimensional QAM signal sets

Trellis coding using multidimensional QAM signal sets is investigated. Finite-size 2D signal sets are presented that have minimum average energy, are 90-deg rotationally symmetric, and have from 16 to 1024 points. The best trellis codes using the finite 16-QAM signal set with two, four, six, and eight dimensions are found by computer search (the multidimensional signal set is constructed from the 2D signal set). The best moderate complexity trellis codes for infinite lattices with two, four, six, and eight dimensions are also found. The minimum free squared Euclidean distance and number of nearest neighbors for these codes were used as the selection criteria. Many of the multidimensional codes are fully rotationally invariant and give asymptotic coding gains up to 6.0 dB. From the infinite lattice codes, the best codes for transmitting J, J + 1/4, J + 1/3, J + 1/2, J + 2/3, and J + 3/4 bit/sym (J an integer) are presented.

Pietrobon, Steven S.↗
DOE OSTI2024

Observing Quantum Measurement Collapse as a Learnability Phase Transition

During a quantum measurement, superpositions of states with different observable properties probabilistically collapse into one with a sharp value of the measured observable. In macroscopic quantum systems, this collapse arises via a continuous measurement-induced phase transition (MIPT) at a critical value of the strength of interaction with the measurement apparatus. MIPTs lie outside established paradigms for equilibrium or nonequilibrium critical phenomena and delineate distinct, stable dynamical and computational phases of matter. Quantum computers enable programmable simulation of the interaction of a measurement apparatus with a dynamical quantum system, to explore MIPT phenomena over a range of system sizes while retaining quantum coherence. Yet, existing experimental protocols rely on fundamentally nonscalable postselection techniques or direct classical simulation of quantum circuits. Here, we report the scalable observation of finite-size scaling evidence for an observable-sharpening MIPT in monitored quantum circuits in a chain of Yb + 171 ions in Quantinuum’s H1-1 trapped-ion quantum processor. By leveraging an equivalent description as a statistical physics problem, we implement scalable classical algorithms to infer the value of the measured observable from a single experimental shot. This technique enables a truly scalable protocol to observe observable-sharpening MIPTs in generic classes of circuits that cannot be directly classically simulated and also provides enhanced means to detect and suppress errors in the quantum simulation. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Higher-order harmonic generation and strong field ionization with Bessel–Gauss beams in a thin jet geometry

A promising alternative to Gaussian beams for use in strong field science is Bessel–Gauss (BG or Bessel-like) laser beams, as they are easily produced with readily available optics and provide more flexibility of the spot size and working distances. Here we use BG beams produced with a lens-axicon optical system for higher-order harmonic generation (HHG) in a thin gas jet. The finite size of the interaction region allows for scans of the HHG yield along the propagation axis. Further, by measuring the ionization yield in unison with the extreme ultraviolet (XUV), we are able to distinguish regions of maximum ionization from regions of optimum XUV generation. This distinction is of great importance for BG fields, as the generation of BG beams with axicons often leads to oscillations of the on-axis intensity, which can be exploited for extended phase-matching conditions. We observed such oscillations in the ionization and XUV flux along the propagation axis for the first time. As is the case for Gaussian modes, the harmonic yield is not maximum at the point of highest ionization. Finally, despite Bessel beams having a hole in the center in the far field, the XUV beam is well collimated, making BG modes a great alternative when spatial filtering of the fundamental is desired.

Davino, Michael↗
NASA NTRS1998

An Assessment of the Axial and Radial Dilation of a DPIMS Tantalum Cartridge for Space Shuttle Flight Experiments

Ground-based heat treatment tests are planned on an argon gas-filled tantalum cartridge developed as pan of a Diffusion Processes in Molten Semiconductors (DPIMS) experiment conducted on NASA's Space Shuttle. The possibility that the cartridge may creep during testing and touch the furnace walls is of real concern in this program. The present paper discusses the results of calculations performed to evaluate this possibility. Deformation mechanism maps were constructed using literature data in order to identify the creep mechanism dominant under the appropriate stresses and temperatures corresponding to the test conditions. These results showed that power-law creep was dominant when the grain size of the material exceeded 55 gm but Coble creep was the important mechanism below this value of grain size. Finite element analysis was used to analyze the heat treatment tWs assuming a furnace run away condition (which is a worst case scenario) using the appropriate creep parameters corresponding to grain sizes of 1 and 100 gm. Calculations were also conducted to simulate the effect of an initial 3 tilt of the cartridge assembly, the maximum possible tilt angle. The von Mises stress and su-ain distributions were calculated assuming that the cartridge was fixed at one end as it was heated from ambient temperature to 1823 K in 1.42 h, maintained at 1823 K for 9.5 h and then further heated to an over temperature condition of 2028 K in 0.3 h. The inelastic axial and radial displacements of the cartridge walls were evaluated by resolving the von Mises strain along the corresponding directions. These calculations reveal that the maximum axial and radial displacements are expected to be about 2.9 and 0.25 mm, respectively, for both fine and coarse-grained materials at 2028 K. It was determined that these displacements occur during heat-up to temperature and creep of the cartridge is likely to be relatively insignificant irrespective of grain size. Furthermore, with a 3' tilt of the cartridge, the deflection is increased by only 0.39 gm which is negligible. Since the gap between the furnace heating elements and the cartridge is about 7.5 mm and less than the maximum radial dilation of 0.25 mm at 2028 K, it is concluded that the cartridge is unlikely to touch the furnace walls during the experiments.

Raj, S.V.↗
NASA NTRS2008

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

Yamakov, V.↗
DOE OSTI2022

Quasiparticle excitations in a one-dimensional interacting topological insulator: Application for dopant-based quantum simulation

Here, we study the effects of electron-electron interactions on the charge excitation spectrum of the spinful Su-Schrieffer-Heeger (SSH) model, a prototype of a one-dimensional bulk obstructed topological insulator. In view of recent progress in the fabrication of dopant-based quantum simulators we focus on experimentally detectable signatures of interacting topology in finite lattices. To this end we use Lanczos-based exact diagonalization to calculate the single-particle spectral function in real space which generalizes the local density of states to interacting systems. Its spatial and spectral resolution allows for the direct investigation and identification of edge states. By studying the noninteracting limit, we demonstrate that the topological in-gap states on the boundary are robust against both finite-size effects as well as random bond and onsite disorder which suggests the feasibility of simulating the SSH model in engineered dopant arrays in silicon. While edge excitations become zero-energy spinlike for any finite interaction strength, our analysis of the spectral function shows that the single-particle charge excitations are gapped out on the boundary. Despite the loss of topological protection, we find that these edge excitations are quasiparticlelike as long as they remain within the bulk gap. Above a critical interaction strength of U c ≈5t these quasiparticles on the boundary lose their coherence which is explained by the merging of edge and bulk states. This is in contrast to the many-body edge excitations which survive the limit of strong coupling, as established in the literature. Our findings show that for moderate repulsive interactions the nontrivial phase of the interacting SSH model can be detected through remnant signatures of topological single-particle states using single-particle local measurement techniques such as scanning tunneling spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Characterizing Artificial Viscosity Parameters with Approximate Symmetries

We are often faced with trying to capture the physics of compressible shocks, which are governed by the Euler equations. However, Euler shocks are formally discontinuous at the shock front (translating to a step-function behavior of rel evant flow variables). This poses a practical problem for codes with finite-sized grid elements. As a result, one must make a concession in simulating the be havior of shocks within a discrete framework. In particular, we must blur, or ‘regularize’ Euler shocks so that they may be captured on a finite grid.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions

In this paper, we describe the development of a reactive force field for C/O systems under extreme temperatures and pressures, based on the many-body Chebyshev Interaction Model for Efficient Simulation (ChIMES). The resulting model, which targets carbon condensation under thermodynamic conditions of 6500 K and 2.5 g cm –3 , affords a balance between model accuracy, complexity, and training set generation expense. We show that the model recovers much of the accuracy of density functional theory for the prediction of structure, dynamics, and chemistry when applied to dissociative condensed phase systems at 1:1 and 1:2 C:O ratios, as well as molten carbon. Our C/O modeling approach exhibits a 104 increase in efficiency for the same system size (i.e., 128 atoms) and a linear system size scalability over standard quantum molecular dynamics methods, allowing the simulation of significantly larger systems than previously possible. We find that the model captures the condensed-phase reaction-coupled formation of carbon clusters implied by recent experiments, and that this process is susceptible to strong finite size effects. Overall, we find the present ChIMES model to be well suited for studying chemical processes and cluster formation at pressures and temperatures typical of shock waves. We expect that the present C/O modeling paradigm can serve as a template for the development of a broader high pressure–high temperature force-field for condensed phase chemistry in organic materials.

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

Exact results for nonlinear Drude weights in the spin-1/2 XXZ chain

Nonlinear Drude weight (NLDW) is a generalization of the linear Drude weight, which characterizes the nonlinear transport in quantum many-body systems. We investigate these weights for the spin-1/2 XXZ chain in the critical regime. The effects of the Dzyaloshinskii-Moriya interaction and an external magnetic field are also studied. Solving the Bethe equations numerically, we obtain these weights for very large system sizes and identify parameter regimes where the weights diverge in the thermodynamic limit. These divergences appear in all the orders studied in this Letter and can be regarded as a generic feature of the NLDWs. We study the origin of these divergences and reveal that they result from nonanalytic finite-size corrections to the ground-state energy. As a result, we compute closed-form expressions for several weights in the thermodynamic limit and find excellent agreement with the numerical results.

1-dimensional systems↗
NASA NTRS1974

Mutual coupling in a finite planar array of circular apertures

Equations are presented for the calculation of the interelement mutual coupling in a finite size planar array of wave-guide-fed apertures in an infinite flat conductor. The general mutual admittance expression is evaluated for circular apertures and the mutual coupling calculations are verified experimentally for two TE11 mode excited apertures. Qualitative agreement between calculations for a 183 element array and an infinite array establishes the validity of the finite array theoretical model.

Bailey, M. C.↗
NASA NTRS1974

Mutual coupling in a finite planar array of circular apertures

Equations are presented for the calculation of the interelement mutual coupling in a finite-size planar array of waveguide-fed apertures in an infinite flat conductor. The general mutual admittance expression is evaluated for circular apertures, and the mutual coupling calculations are verified experimentally for two Te-(11) mode excited apertures. Qualitative agreement between calculations for a 183-element array and an infinite array establishes the validity of the finite-array theoretical model.

Bailey, M. C.↗
NASA NTRS2000

Apse-Alignment of the Uranian Rings

An explanation of the dynamical mechanism for apse-alignment of the eccentric Uranian rings is necessary before observations can be used to determine properties such as ring masses, particle sizes, and elasticities. The leading model relies on the ring self-gravity to accomplish this task, yet it yields equilibrium masses which are not in accord with Voyager radio measurements. We explore possible solutions such that the self-gravity and the collisional terms are both involved in the process of apse-alignment. We consider limits that correspond to a hot and a cold ring, and show that pressure terms may play a significant role in the equilibrium conditions for the narrow Uranian rings. In the cold ring case, where the scale height of the ring near periapse is comparable to the ring particle size, we introduce a new pressure correction pertaining to a region of the ring where the particles are locked in their relative positions and jammed against their neighbors, and the velocity dispersion is so low that the collisions are nearly elastic. In this case, we find a solution such that the ring self-gravity maintains apse-alignment against both differential precession (m = 1 mode) and the fluid pressure. We apply this model to the Uranian alpha ring, and show that, compared to the previous self-gravity model, the mass estimate for this ring increases by an order of magnitude. In the case of a hot ring, where the scale height can reach a value as much as fifty times larger than a particle size, we find velocity dispersion profiles that result in pressure forces which act in such a way as to alter the ring equilibrium conditions, again leading to a ring mass increase of an order of magnitude; however, such a velocity dispersion profile would require a different mechanism than is currently envisioned for establishing heating/cooling balance in a finite-sized, inelastic particle ring. Finally, we introduce an important correction to the model of Chiang and Goldreich.

Mosqueira, I.↗
DOE OSTI2024

Macroscopic Monochalcogenide van der Waals Ferroics: Growth, Domain Structures, and Curie Temperature

Two-dimensional and layered van der Waals materials promise to overcome the limitations of conventional ferroelectrics in terms of miniaturization and material integration, but synthesis has produced only small (up to few micrometer-sized) ferroic crystals. Here, we report the realization of in-plane ferroelectric few-layer crystals of the monochalcogenides tin(II) sulfide and selenide (SnS, SnSe) whose linear dimensions exceed the current state of the art by up to 1 order of magnitude. Such large crystals allow the investigation of ferroic domain patterns that are unaffected by edges and finite-size effects. Analysis of the abundant stripe domains by electron microscopy and nanobeam electron diffraction shows two distinct domain types: twin domains separated by positively charged walls with alternating head-to-head and tail-to-tail polarization as well as not previously observed purely rotational domains connected by neutral domain walls with head-to-tail dipoles. Access to large crystals allowed the determination of the Curie temperature of few-layer SnSe van der Waals ferroelectrics, and it enables the investigation of this class of ferroelectrics by widely available methods such as polarized optical microscopy. Furthermore, the combination with layer transfer protocols promises uniform materials for exploring fundamentals and for implementing devices for information processing and energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological phase diagram of generalized Su-Schrieffer-Heeger models with interactions

We investigate interacting Su-Schrieffer-Heeger (SSH) chains with two- and three-site unit cells using density matrix renormalization group (DMRG) simulations. By selecting appropriate filling fractions and sweeping across interaction strength 𝐽 𝑧 and dimerization 𝛿, we map out their phase diagrams and identify transition lines via entanglement entropy and magnetization measurements. In the two-site model, we observe the emergence of an interaction-induced antiferromagnetic intermediate phase between the topologically trivial and nontrivial regimes, as well as a critical region at negative 𝐽 𝑧 with suppressed magnetization and finite-size scaling of entanglement entropy. In contrast, the three-site model lacks an intermediate phase and exhibits asymmetric edge localization and antiferromagnetic ordering in both positive and negative 𝐽 𝑧 regimes. We further examine the response of edge states to Ising perturbations. In the two-site model, zero-energy edge modes are topologically protected and remain robust up to a finite interaction strength. However, in the three-site model, where the edge states reside at finite energy, this protection breaks down. Despite this, the edge-localized nature of these states survives in the form of polarized modes whose spatial profiles reflect the noninteracting limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetic properties of CrFeCoNi based high entropy alloys

Monte Carlo simulations are performed on three high entropy alloys: Cr0.25Fe0.25Co0.25Ni0.25, Cr0.2Fe0.2Co0.2Ni0.2Pd0.2, and Cr0.2Mn0.2Fe0.2Co0.2Ni0.2, with exchange interactions extracted from The ab initio Korringa-Kohn-Rostoker method combined with the coherent potential approximation calculations. Using finite size scaling analyses, we estimate the magnetic phase transition temperature for the four component alloy to be 108(2) K, and although the individual critical exponents are different from 3D Heisenberg universality class, the reduced exponent follows Suzuki weak universality. With the additional Palladium component, the transition temperature elevates to about 200 K. In contrast, we find no magnetic order for the five component alloy with Manganese at any finite temperatures.

Yin, Junqi↗
DOE OSTI2022

Quantum membrane phases in synthetic lattices of cold molecules or Rydberg atoms

Here, we calculate properties of dipolar interacting ultracold molecules or Rydberg atoms in a semisynthetic three-dimensional configuration—one synthetic dimension plus a two-dimensional real-space optical lattice or periodic microtrap array—using the stochastic Green's function quantum Monte Carlo method. Through a calculation of thermodynamic quantities and appropriate correlation functions, along with their finite-size scalings, we show that there is a second-order transition to a low-temperature phase in which two-dimensional “sheets” form in the synthetic dimension of internal rotational or electronic states of the molecules or Rydberg atoms, respectively. Simulations for different values of the interaction V, which acts between atoms or molecules that are adjacent both in real and synthetic space, allow us to compute a phase diagram. We find a finite-temperature transition at sufficiently large V as well as a quantum phase transition—a critical value V c below which the transition temperature vanishes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗