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At least 775 records · Page 43

Model form and sensitivity analysis of CALPHAD-based nucleation models in b-stabilized Ti alloys

Accurate prediction of α-phase nucleation and growth in β-stabilized titanium alloys is crucial for designing heat treatments to optimize mechanical properties in additively manufactured lightweight components. Ideally, predictions of nucleation and growth would incorporate both top-down observations of past experimental heat treatments and bottom-up modeling of phase transformations; however, the appropriate method of combining these information sources is not self-evident. Combining top-down and bottom-up information requires a unified form of model that can connect between spatiotemporal scales, as well as sets of fitting parameters that can be identified by each data source. The selection of which parameters to fit to which data source can be made based on expert opinion, or by performing a sensitivity analysis. In solid-solid nucleation, direct observation of the nucleation and growth process is challenging. Most data on the heat treatment-controlled phase transformations are not in-situ. To predict the process and outcome of the nucleation, growth and coarsening of precipitates, theoretical models of the nucleation pathway are used to bridge the gap. Many sources of uncertainty affect the modeling of this nucleation process. It can be influenced by small variations in the thermomechanical processing history, chemical composition, and initial microstructure. If molecular dynamics (MD) simulations are used to determine thermodynamic quantities and inform CALPHAD modeling, additional uncertainty can be introduced and accounted for using Bayesian methods. Top-down uncertainties require additional steps to quantify. The influence of nucleation model form on the sensitivity of predictions to input parameters and physical conditions is the focus of this study. Classical nucleation theory (CNT) allows modeling to formulate the nucleation as homogeneous or, more commonly, heterogeneous. Non-classical nucleation models are also increasingly explored as a means of reconciling top-down and bottom-up data. In this study, the sensitivity of the intragranular nucleation of α in a β-annealed, slow-cooled aging (BASCA) heat treatment of β-stabilized Ti5553 alloy is explored using CNT and both heterogeneous and homogeneous assumptions. The Kampmann-Wagner Numerical model of precipitate nucleation and growth is employed. Using open-source tools (pyCalphad and thermodynamic modeling of TiMo as a surrogate system, a sensitivity analysis is performed to measure variations in key parameters, including chemical driving force, interfacial energy, and diffusivity, as they relate to predictions of precipitate number density. The inclusion of top-down and bottom-up data in selection of nucleation model form is discussed.

Rodriguez Negron, A. M.↗

The analysis of convolutional codes via the extended Smith algorithm

Convolutional codes have been the central part of most error-control systems in deep-space communication for many years. Almost all such applications, however, have used the restricted class of (n,1), also known as 'rate 1/n,' convolutional codes. The more general class of (n,k) convolutional codes contains many potentially useful codes, but their algebraic theory is difficult and has proved to be a stumbling block in the evolution of convolutional coding systems. In this article, the situation is improved by describing a set of practical algorithms for computing certain basic things about a convolutional code (among them the degree, the Forney indices, a minimal generator matrix, and a parity-check matrix), which are usually needed before a system using the code can be built. The approach is based on the classic Forney theory for convolutional codes, together with the extended Smith algorithm for polynomial matrices, which is introduced in this article.

Mceliece, R. J.↗

New Methods for Predicting Non-Born-Oppenheimer Chemistry

Current methods for modeling non-adiabatic molecular dynamics face fundamental limitations when treating geometric phase effects: quantum mechanical phenomena where nuclear wavepackets acquire phase shifts when encircling conical intersections. Existing approaches either neglect these effects entirely or rely on potential energy surfaces arising from the Born-Oppenheimer approximation, which introduce artificial singularities and can overestimate geometric phase contributions. This project developed a new theoretical framework based on exact factorization (XF) methods to overcome these limitations. We derived mathematical formulations for hybrid quantum-classical XF dynamics that selectively treat critical nuclear degrees of freedom quantum mechanically while propagating others classically. This approach addresses the computational intractability that has previously limited exact methods to toy systems. Key innovations include a new approach to systematically identifying nuclear coordinates requiring quantum treatment, as well as novel implementation strategies that interface with existing quantum chemistry codes. The project also developed a proof-of-concept code for treating Jahn-Teller systems and creation of educational materials on non-adiabatic dynamics geared at the graduate level. The theoretical framework developed will enable future systematically improvable calculations of nuclear quantum effects in realistic molecular systems, filling a critical gap in non-adiabatic dynamics methods. This foundation supports future development of predictive tools for designing energy-relevant photochemical processes where quantum coherence effects may be exploited to control reaction outcomes.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Effects of nonlinear damping in flexible space structures

The classical Krylov-Bogoliubov "averaging" technique is used to study a class of nonlinear damping models, for which the damping force is proportional to the product of positive integer or fractional power of absolute values of displacement and that of velocity. The results are compared with linear viscous damping models. The amplitude decrement of free vibration for a single mode system with nonlinear models depends not only on damping ratio, but also on the initial amplitude, the time to measure the response, frequency of the system, and the powers of displacement and velocity. For the distributed system, the action of nonlinear damping is found to reduce energy of the system as well as to pass energy to higher modes. Experimental evidence such as in Spacecraft Control Laboratory Experiment seems to support the need for nonlinear models.

Hu, Anren↗

A psychologist's view of validating aviation systems

All systems, no matter what they are designed to do, have shortcomings that may make them less productive than was hoped during the initial development. Such shortcomings can arise at any stage of development: from conception to the end of the implementation life cycle. While systems failure and errors of a lesser magnitude can occur as a function of mechanical or software breakdown, the majority of such problems, in aviation are usually laid on the shoulders of the human operator and, to a lesser extent, on human factors. The operator bears the responsibility and blame even though, from a human factors perspective, error may have been designed into the system. Human factors is not a new concept in aviation. The name may be new, but the issues related to operators in the loop date back to the industrial revolution of the nineteenth century and certainly to the aviation build-up for World War I. During this first global confrontation, military services from all sides discovered rather quickly that poor selection and training led to drastically increased personnel losses. While hardware design became an issue later, the early efforts were primarily focused on increased care in pilot selection and on their training. This actually involved early labor-intensive simulation, using such devices as sticks and chairs mounted on rope networks which could be manually moved in response to control input. The use of selection criteria and improved training led to more viable person-machine systems. More pilots survived training and their first ten missions in the air, a rule of thumb arrived at by experience which predicted ultimate survival better than any other. This rule was to hold through World War II. At that time, personnel selection and training became very sophisticated based on previous standards. Also, many psychologists were drafted into Army Air Corps programs which were geared towards refining the human factor. However, despite the talent involved in these programs and the tremendous build-up of aviation during the war, there were still aircraft designs that were man killers (no sexism implied since all combat pilots were men). One classic design error that was identified fifty years ago was the multipointer altimeter, which could easily be misread especially by a pilot under considerable task load. It has led to flying fully operational aircraft into the terrain. The authors of the research which formally identified this problem put 'Human Errors' in quotes to express their dissatisfaction with the traditional approach to accident investigation. It traditionally places the burden of guilt on the operator. Some of these altimeters still exist in older aircraft to this day.

Stein, Earl S.↗

Approaching the Ultimate Limits of Communication Efficiency with a Photon-Counting Detector

Coherent states achieve the Holevo capacity of a pure-loss channel when paired with an optimal measurement, but a physical realization of this measurement is as of yet unknown, and it is also likely to be of high complexity. In this paper, we focus on the photon-counting measurement and study the photon and dimensional efficiencies attainable with modulations over classical- and nonclassical-state alphabets. We first review the state-of-the-art coherent on-off-keying (OOK) with a photoncounting measurement, illustrating its asymptotic inefficiency relative to the Holevo limit. We show that a commonly made Poisson approximation in thermal noise leads to unbounded photon information efficiencies, violating the conjectured Holevo limit. We analyze two binary-modulation architectures that improve upon the dimensional versus photon efficiency tradeoff achievable with conventional OOK. We show that at high photon efficiency these architectures achieve an efficiency tradeoff that differs from the best possible tradeoff--determined by the Holevo capacity--by only a constant factor. The first architecture we analyze is a coherent-state transmitter that relies on feedback from the receiver to control the transmitted energy. The second architecture uses a single-photon number-state source.

thermal noises↗

Classical Non-Markovian Noise in Symmetry-Preserving Quantum Dynamics

In quantum dynamics, symmetries are vital for identifying and assessing conserved quantities that govern the evolution of a quantum system. When promoted to the open quantum system setting, dynamical symmetries can be negatively altered by system-environment interactions, thus, complicating their analysis. Previous work on noisy symmetric quantum dynamics has focused on the Markovian setting, despite the ubiquity of non-Markovian noise in a number of widely used quantum technologies. Here, in this Letter, we develop a framework for quantifying the impact of non-Markovian noise on symmetric quantum evolution via root space decompositions and the filter function formalism. We demonstrate analytically that symmetry-preserving noise maintains the symmetric subspace, while nonsymmetric noise leads to highly specific leakage errors that are block diagonal in the symmetry representation. We support our findings with numerical studies of a transverse-field Ising model and a quantum error detecting code subject to spatiotemporally correlated multiaxis noise. Our results are broadly applicable, providing new analytic insights into the control and characterization of open quantum system dynamics.

decoherence↗

Steady motion of 80-nm-size skyrmions in a 100-nm-wide track

The current-driven movement of magnetic skyrmions along a nanostripe is essential for the advancement and functionality of a new category of spintronic devices resembling racetracks. Despite extensive research into skyrmion dynamics, experimental verification of current-induced motion of ultra-small skyrmions within an ultrathin nanostripe is still pending. Here, we unveil the motion of individual 80 nm-size skyrmions in an FeGe track with an ultrathin width of 100 nm. The skyrmions can move steadily along the track over a broad range of current densities by using controlled pulse durations of as low as 2 ns. The potential landscape, arising from the magnetic edge twists in such a geometrically confined system, introduces skyrmion inertia and ensures efficient motion with a vanishing skyrmion Hall angle. Our results showcase the steady motion of skyrmions in an ultrathin track, offering a practical pathway for implementing skyrmion-based spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The emergent photophysics and photochemistry of molecular polaritons: a theoretical and computational investigation (Final Technical Report)

When molecules are placed between closely spaced mirrors, they interact strongly with the photons that are trapped between them, generating new quantum states which are no longer exclusively material nor photonic alone, but rather, coherent superpositions of both. These hybrid states are known as molecular polaritons, given that they arise from the strong interaction between the electric field of light and the electrical polarization of the molecules. Recently, experimental advances in nano‐ and microfabrication of molecular polariton architectures have successfully demonstrated their feasibility to control the rate and outcome of a certain class of chemical reactions in condensed phases. Importantly, these reactions proceed in strongly dissipative environments such as liquid solvents and lossy mirrors that allow for photons to escape from their confinement. The purpose of this research is to formulate quantum mechanical theories and computational tools that can elucidate the origin of these intriguing phenomena and simultaneously predict capabilities that this new generation of molecular materials affords. Attention is placed on harnessing polaritons to carry out photophysics and photochemistry that challenge currently existing paradigms, such as the optimization of energy conversion processes in organic solar cell or light‐emitting devices, or unconventional phenomena such as long‐range excitation energy transfer, remote control of chemical reactions, and a new quantum mechanical regime of chemical reactivity due to wavefunction overlaps amongst a large number of molecular polaritons (Bose condensation). This research explores a frontier of Chemistry and Physics where electrons, vibrations, and photons interact strongly with each other to generate emergent behavior that can be creatively exploited to address contemporary challenges in Basic Energy Sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermal Control Surfaces Experiment (TCSE) materials analysis

Materials on the Thermal Control Surfaces Experiment (TCSE) underwent changes in their properties during the 5.8 years of exposure to the combined space environment. The analysis of these materials is continuing and current results are discussed. Some materials were significantly degraded such as silver Teflon, S13GLO, and Z302; while others such as Z93 and YB71 were stable. Time dependent flight data is provided, along with preflight and postflight measurements. Results are compared with other experiments, demonstrating the atomic oxygen (AO) ram effect. Atomic oxygen texturing of silver Teflon varies with incident angle. Even indirect exposure to atomic oxygen appears to be involved with surface texturing on the interior of the TCSE. Localized contamination occurred at discrete locations both inside and on exterior surfaces. Most of the visible deposits were the result of the classical photo-enhanced contamination deposition. The synergism of combined space environmental effects is demonstrated by the specific localization of contamination caused by photo-enhanced deposition versus AO removal. Optical degradation measurements of these contaminated areas, utilizing a new portable reflectometer, are presented.

Wilkes, Donald R.↗

High Speed Vortex Flows

A review of the research conducted at the National Aeronautics and Space Administration (NASA), Langley Research Center (LaRC) into high-speed vortex flows during the 1970s, 1980s, and 1990s is presented. The data reviewed is for flat plates, cavities, bodies, missiles, wings, and aircraft. These data are presented and discussed relative to the design of future vehicles. Also presented is a brief historical review of the extensive body of high-speed vortex flow research from the 1940s to the present in order to provide perspective of the NASA LaRC's high-speed research results. Data are presented which show the types of vortex structures which occur at supersonic speeds and the impact of these flow structures to vehicle performance and control is discussed. The data presented shows the presence of both small- and large scale vortex structures for a variety of vehicles, from missiles to transports. For cavities, the data show very complex multiple vortex structures exist at all combinations of cavity depth to length ratios and Mach number. The data for missiles show the existence of very strong interference effects between body and/or fin vortices and the downstream fins. It was shown that these vortex flow interference effects could be both positive and negative. Data are shown which highlights the effect that leading-edge sweep, leading-edge bluntness, wing thickness, location of maximum thickness, and camber has on the aerodynamics of and flow over delta wings. The observed flow fields for delta wings (i.e. separation bubble, classical vortex, vortex with shock, etc.) are discussed in the context of' aircraft design. And data have been shown that indicate that aerodynamic performance improvements are available by considering vortex flows as a primary design feature. Finally a discussing of a design approach for wings which utilize vortex flows for improved aerodynamic performance at supersonic speed is presented.

Wood, Richard M.↗

Electrical Detection of Single-Domain Néel Vector Reorientation across the Spin–Flop Transition in Cr 2 O 3 Crystals

Electrical transport measurements in heterostructures of antiferromagnetic Cr 2 O 3 bulk crystals and a thin Pt layer exhibit sharp responses as the Néel vector of Cr 2 O 3 undergoes the spin−flop transition. This abrupt change can arise from several distinct mechanisms including magnetostriction, proximity-induced anomalous Hall, spin Hall anomalous Hall, and spin Hall planar Hall effects. While large Pt devices sensing multiple up/ down domains can produce indistinguishable Hall signal jumps due to different initial Néel vector orientations, smaller Pt devices that sense single domains isolate the proximity-induced Hall signals. This allows direct electrical detection of Néel vector reorientation across the spin−flop transition in single-domain regions. Furthermore, the single-domain state can be prepared by magnetic field cooling or magnetoelectric cooling. We demonstrate a method to control and characterize the three-dimensional orientation of single-domain Néel vectors by exploiting Hall measurements and cooling techniques, crucial for future antiferromagnetic spintronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution

Structural defects and lattice strain are intrinsic to many crystalline materials, yet their roles in controlling chemical reaction mechanisms and directing crystallization pathways remain poorly understood. Here, in this study, we revealed the three-dimensional evolution of strain and dislocation defects at the nanoscale during the growth of heterogeneously nucleated barite (BaSO 4 ) and calcite (CaCO 3 ) crystals by using coherent X-ray scattering, electron microscopy, and molecular simulations. Unlike barite, which formed with minimal internal strain, calcite developed dislocation defects and exhibited spatially varying strain that increased during growth. During growth in Sr-rich solutions, calcite likely incorporates Sr 2+ into the defects, which further modulates the local lattice structure and increases both the compressive and tensile strain. These findings suggest that calcite crystallization was likely dominated by attachment of precursor phases, which gave rise to defect-enriched domain structures not predicted by classical growth models. By linking defect formation to ion incorporation and growth dynamics, this work provides fundamental insight into how lattice-level strain heterogeneity governs the chemical reactivity of ionic crystals.

Bragg coherent diffractive imaging↗

Effects of temperature inversion on densification in chemical vapor infiltration

In a classical chemical vapor infiltration (CVI) process, the competing effects of chemical kinetics and reagent gas transport lead to non–uniform depositions such that outer layers of a preform densify faster leaving the core highly porous. Currently, CVI must be performed at a sufficiently low temperature to achieve good densification quality which leads to high processing time and cost. Volumetric heating of the preform, especially through microwaves, can create temperature inversion such that the core is hotter than the outer surface and potentially, overcome the challenges associated with isothermal CVI. Direct numerical simulations (DNS) of densification under various such temperature distributions indicate that microwave heating in CVI processing can lead to better (uniform) densification of porous preforms. Here the role of key parameters describing the temperature distributions on the densification behavior is investigated. Strategic temporal control of the temperature distribution shows that processing times can be reduced by almost half while maintaining a good densification quality similar to that of low–temperature isothermal processing. Inside–out densification due to the inverted temperature profile is a key distinguishing characteristic of microwave assisted CVI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Cirrus Parcel Model Comparison Project

The cirrus Parcel Model Comparison Project involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (-40 C) and "cold" (-60 C) cirrus subject to updrafts of 4, 20 and 100 centimeters per second, respectively. Five models are participating in the project. These models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze drops) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found amongst the models for the homogeneous-nucleation-only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, non-negligible quantitative differences are found. Systematic bias exists between results of a model based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies. This information is necessary, but not sufficient, to construct consistent formulae for the two approaches. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice nucleation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of ice number concentration and ice crystal diffusional growth rate, partially controls the peak nucleation rate achieved in an air parcel and the duration of the active nucleation time period.

Lin, Ruei-Fong↗

Integrative computational investigation of the spectroscopy, dynamics, and controlling of molecular excitons in complex environments (Final Technical Report)

The major goal of this research project was to advance theoretical and computational capability to describe the dynamics and the spectroscopy of molecular excitons as reliably and efficiently as possible. Outcomes of the project contributed to new understanding of the interaction between light and molecular materials and ensuing dynamics of excited electronic states. These can assist experimentalists in developing novel methods to utilize quantum properties of molecules and molecular excitons for new energy harvesting and quantum information processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation of sloshing dynamics induced forces and torques actuated on dewar container driven by gravity gradient and jitter accelerations in microgravity

Some experimental spacecraft use superconducting sensors for gyro read-out and so must be maintained at a very low temperature. The boil-off from the cryogenic liquid used to cool the sensors can also be used, as the Gravity Probe B (GP-B) spacecraft does, as propellant to maintain attitude control and drag-free operation of the spacecraft. The cryogenic liquid for such spacecraft is, however, susceptible to both slosh-like motion and non-axisymmetric configurations under the influence of various kinds of gravity jitter and gravity gradient accelerations. Hence, it is important to quantify the magnitude of the liquid-induced perturbations on the spacecraft. We use the example of the GP-B to investigate such perturbations by numerical simulations. For this spacecraft disturbances can be imposed on the liquid by atmospheric drag, spacecraft attitude control maneuvers, and the earth's gravity gradient. More generally, onboard machinery vibrations and crew motion can also create disturbances. Recent studies suggest that high frequency disturbances are relatively unimportant in causing liquid motions in comparison to low frequency ones. The results presented here confirm this conclusion. After an initial calibration period, the GP-B spacecraft rotates in orbit at 0.1 rpm about the tank symmetry axis. For this rotation rate, the equilibrium liquid free surface shape is a 'doughnut' configuration for all residual gravity levels of 10(exp -6) g(sub 0) or less, as shown by experiments and by numerical simulations; furthermore, the superfluid behavior of the 1.8 K liquid helium used in GP-B eliminates temperature gradients and therefore such effects as Marangoni convection do not have to be considered. Classical fluid dynamics theory is used as the basis of the numerical simulations here, since Mason's experiments show that the theory is applicable for cryogenic liquid helium in large containers. To study liquid responses to various disturbances, we investigate and simulate three levels of gravity jitter (10(exp -6), 10(exp -7), and 10(exp -8) g(sub 0)) each at three predominant frequencies (0.1, 1.0, and 10 Hz), combined with a gravity gradient appropriate for the GP-B orbit. Dynamical evolution of sloshing dynamics excited fluid forces and torque fluctuations exerted on the dewar container driven by the combined gravity gradient and jitter accelerations are also investigated and simulated.

Hung, R. J.↗

Light-induced electron spin qubit coherences in the purple bacteria reaction center protein

Photosynthetic reaction center proteins (RCs) provide ideal model systems for studying quantum entanglement between multiple spins, a quantum mechanical phenomenon wherein the properties of the entangled particles become inherently correlated. Following light-generated sequential electron transfer, RCs generate spin-correlated radical pairs (SCRPs), also referred to as entangled spin qubit (radical) pairs (SQPs). Understanding and controlling coherence mechanisms in SCRP/SQPs is important for realizing practical uses of electron spin qubits in quantum sensing applications. The bacterial RC (bRC) provides an experimental system for exploring quantum effects in the SCRP P 865 + Q A − , where P 865 , a special pair of bacteriochlorophylls, is the primary donor, and Q A is the primary quinone acceptor. In this study, we focus on understanding how local molecular environments and isotopic substitution, particularly deuteration, influence spin coherence times (T M ). Using high-frequency electron paramagnetic resonance (EPR) spectroscopy, we observed that the local environment surrounding P 865 and Q A plays a significant role in determining T M . Our findings show that while deuteration led to a modest increase in T M , particularly at low temperatures, but the effect was substantially smaller than predicted by classical nuclear spin diffusion alone. This result is in contrast to our previous study of the photosystem I (PSI) RC, where no increase in T M was observed upon deuteration. Theoretical modeling identified several methyl groups at key distances from the spin centers of both bRC and PSI, and methyl group tunneling at low temperatures has been previously suggested as a mechanism for enhanced spin decoherence. Additionally, our study revealed a strong dependence of spin coherence on the orientation of the external magnetic field, highlighting the influence of the protein microenvironment on spin dynamics. In conclusion, these results offer new insights for optimizing coherence times in quantum system design for quantum information science and sensing applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗