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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different temperatures was accurately predicted by means of cluster expansions that were fitted from first principles calculations. The vibrational entropic contribution of each configuration was determined from the bond length vs. bond stiffness relationships for each type of bond and the Gibbs free energy of the different phases was obtained as a function of temperature from Monte Carlo simulations. The predicted phase diagram was in excellent agreement with the currently accepted experimental one in terms of the stable (AlLi, Al 2 Li 3 , AlLi 2 , Al 4 Li 9 ) and metastable (Al 3 Li) phases, of the phase boundaries between them and of the maximum stability temperature of line compounds. In addition, it provided accurate information about the gap between Al 3 Li and AlLi solvus lines. Finally, the influence of the vibrational entropy on the correct prediction of the phase diagram is discussed. Overall, the methodology shows that accurate phase diagrams of alloys of technological interest can be predicted from first principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. Finally, the prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Aperture, A Large Telescope Using Magnetostriction For Post Deployment Corrections: Final Technical Report of NASA Innovative Advanced Concepts (NIAC) Phase I

In summary, astronomical as well as Earth observing applications of the future are counting on larger aperture telescopes than are currently available. Several groups have been working on the topic of enabling large (about 16-m diameter) UV-Vis telescopes for many years. The unique feature of our concept is that magnetic films are used rather than electrostatic films or piezo-electrostatic pads. Our magnetic film concept allows for contiguous correction along the surface, does not require a hard wire connection, and does not require continuous external application of the field. There are many unknowns related to the initial accuracy of the deployed figure prior to the magnetic write head corrections. The length scale over which the corrections need to be applied is also of concern. For, although approximately mm length scale corrections can be made with the MSM plus write head technology, the number of 1 mm² patches in a 16 m diameter mirror is too large to contemplate applying individual corrections to each individual patch. However, deployment strategies and the materials available continue to evolve, in particular shape memory composites (SMCs) [34] or alloys (SMAs) [41], such that at this time we see no show-stoppers for this concept. Furthermore, the ability to tune deformations down to much (factors of 10-100) smaller (m) scale opens the futuristic possibility of improving the figure well beyond Strehl values of 90%.

APERTURE↗
NASA NTRS1993

Interferometric detection of freeze-thaw displacements of Alaskan permafrost using ERS-1 data

The possibility of making large scale (50 km) measurements of motions of the earth's surface with high resolution (10 m) and very high accuracy (1 cm) from multipass SAR interferometry was established in 1989. Other experiments have confirmed the viability and usefulness of the method. Work is underway in various groups to measure displacements from volcanic activity, seismic events, glacier motion, and in the present study, freeze-thaw cycles in Alaskan permafrost. The ground is known to move significantly in these cycles, and provided that freezing does not cause image decorrelation, it should be possible to measure both ground swelling and subsidence. The authors have obtained data from multiple passes of ERS-1 over the Toolik Lake region of northern Alaska of suitable quality for interferometry. The data are processed into images, and single interferograms are formed in the usual manner. Phase unwrapping is performed, and the multipass baselines are estimated from the images using both orbit ephemerides and scene tie points. The phases are scaled by the baseline ratio, and a double-difference interferogram (DDI) is formed. It is found that there is a residual 'saddle-shape' phase error across the image, which is postulated to be caused by a small divergence (10(exp -2) deg.) in the orbits. A simulation of a DDI from divergent orbits confirms the shape and magnitude of the error. A two-dimensional least squares fit to the error is performed, which is used to correct the DDI. The final, corrected DDI shows significant phase (altitude) changes over the period of the observation.

Werner, Charles L.↗
NASA NTRS1995

Use of nonlinear identification in robust attitude and attitude rate estimation for SAMPEX

A method is described for obtaining optimal attitude estimation/identification algorithms for spacecraft lacking attitude rate measurement devices (rate gyros), and then demonstrated using actual flight data from the Solar, Anomalous, and Magnetospheric Particle Explorer (SAMPEX) spacecraft. SAMPEX does not have on-board rate sensing, and relies on sun sensors and a three-axis magnetometer for attitude determination. The absence of rate data normally reduces both the total amount of data available and the sampling density (in time) by a substantial fraction. In addition, attitude data is occasionally unavailable (for example, during sun occultation). As a result, the sensitivity of the estimates to model uncertainty and to measurement noise increases. In order to maintain accuracy in the attitude estimates, there is an increased need for accurate models of the rotational dynamics. The Minimum Model Error(MME)/Least Square Correlation(LSC) algorithm accurately identifies an improved model for SAMPEX to be used during periods of complete data loss or extreme noise. The model correction is determined by estimating only one orbit(the identification pass) just prior to the assumed data loss(the prediction pass). The MME estimator correctly predicted the states during the identification phase, but more importantly determines the necessary model correction trajectory, d(t). The LSC algorithm is then used to find this trajectory's functional form, H(x(t)). The results show significant improvement of the new corrected model's attitude estimates as compared to the original uncorrected model's estimates. The possible functional form of the correction term is limited at this point in the study to functions strictly of the estimated states. The results, however, strongly suggest that functions based on the relative position of the satellite may also be possible candidates for future consideration.

Mook, D. Joseph↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dissipative Floquet Dynamics: from Steady State to Measurement Induced Criticality in Trapped-ion Chains

Quantum systems evolving unitarily and subject to quantum measurements exhibit various types of non-equilibrium phase transitions, arising from the competition between unitary evolution and measurements. Dissipative phase transitions in steady states of time-independent Liouvillians and measurement induced phase transitions at the level of quantum trajectories are two primary examples of such transitions. Investigating a many-body spin system subject to periodic resetting measurements, we argue that many-body dissipative Floquet dynamics provides a natural framework to analyze both types of transitions. We show that a dissipative phase transition between a ferromagnetic ordered phase and a paramagnetic disordered phase emerges for long-range systems as a function of measurement probabilities. A measurement induced transition of the entanglement entropy between volume law scaling and sub-volume law scaling is also present, and is distinct from the ordering transition. The two phases correspond to an error-correcting and a quantum-Zeno regimes, respectively. The ferromagnetic phase is lost for short range interactions, while the volume law phase of the entanglement is enhanced. An analysis of multifractal properties of wave function in Hilbert space provides a common perspective on both types of transitions in the system. Our findings are immediately relevant to trapped ion experiments, for which we detail a blueprint proposal based on currently available platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
DOE OSTI2020

Symmetry Breaking and Error Correction in Open Quantum Systems

Symmetry-breaking transitions are a well-understood phenomenon of closed quantum systems in quantum optics, condensed matter, and high energy physics. However, symmetry breaking in open systems is less thoroughly understood, in part due to the richer steady-state and symmetry structure that such systems possess. For the prototypical open system—a Lindbladian—a unitary symmetry can be imposed in a “weak” or a “strong” way. We characterize the possible $\mathbb{Z}_n$ symmetry-breaking transitions for both cases. In the case of $\mathbb{Z}_2$, a weak-symmetry-broken phase guarantees at most a classical bit steady-state structure, while a strong-symmetry-broken phase admits a partially protected steady-state qubit. Viewing photonic cat qubits through the lens of strong-symmetry breaking, we show how to dynamically recover the logical information after any gap-preserving strong-symmetric error; such recovery becomes perfect exponentially quickly in the number of photons. Further, our study forges a connection between driven-dissipative phase transitions and error correction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Performance Of A Doppler-Corrected MDPSK Detector

Report presents theoretical analysis of effect of rate of change of Doppler shift of received multiple-differential-phase-shift-keyed (MDPSK) radio signal on performance of Doppler-corrected differential detector. In particular detector, phase of received signal corrected for Doppler shift by use of Doppler estimator designed to operate in presence of negligibly small Doppler rate.

Nguyen, Tien M.↗
NASA NTRS1980

Critique of the Hughes Aircraft shuttle Ku band leading edge bit synchronizer

A bit synchronizer is analyzed via timing diagrams in a noise-free environment. It is believed that this new bit synchronizer will track the rising edge of the data bits with 25% asymmetry and up to a 90 deg phase shift between the received clock and data bit timing. In addition, the data bits will be demodulated correctly. It is not true that phase shifts larger than 90 deg will necessarily be corrected by this bit synchronizer. However, the specifications currently require the loop to operate over only a + or - 75 deg phase shift between the received data stream leading edges and the bit synchronizer leading edges; consequently, there should be no problem.

Holmes, J. K.↗
DOE OSTI2023

Geometric phase in coupled cluster theory

It has been well-established that the topography around conical intersections between excited electronic states is incorrectly described by coupled cluster and many other single reference theories (the intersections are “defective”). Despite this, we show both analytically and numerically that the geometric phase effect (GPE) is correctly reproduced upon traversing a path around a defective excited-state conical intersection (CI) in coupled cluster theory. The theoretical analysis is carried out by using a non-Hermitian generalization of the linear vibronic coupling approach. Interestingly, the approach qualitatively explains the characteristic (incorrect) shape of the defective CIs and CI seams. Moreover, the validity of the approach and the presence of the GPE indicate that defective CIs are local (and not global) artifacts. This implies that a sufficiently accurate coupled cluster method could predict nuclear dynamics, including geometric phase effects, as long as the nuclear wavepacket never gets too close to the conical intersections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Radiometric correction of atmospheric path length fluctuations in interferometric experiments

To support very long baseline interferometric experiments, a system has been developed for estimating atmospheric water vapor path delay. The system consists of dual microwave radiometers, one operating at 20.7 GHz and the other at 31.4 GHz. The measured atmospheric brightness temperatures at these two frequencies yield the estimate of the precipitable water present in both vapor and droplets. To determine the accuracy of the system, a series of observations were undertaken, comparing the outputs of two water vapor radiometers with the phase variation observed with two connected elements of the very large array (VLA). The results show that: (1) water vapor fluctuations dominate the residual VLA phase and (2) the microwave radiometers can measure and correct these effects. The rms phase error after correction is typically 15 deg at a wavelength of 6 cm, corresponding to an uncertainty in the path delay of 0.25 cm. The residual uncertainty is consistent with the stability of the microwave radiometer but is still considerably larger than the stability of the VLA. The technique is less successful under conditions of heavy cloud.

Resch, G. M.↗
NASA NTRS1971

Determination of the charge of relativistic heavy nuclei from emulsion tracks

The number of delta rays with energies between 50 and 150 keV that are produced by heavy nuclei in emulsions is calculated. The Z(2) dependence predicted by the first Born approximation is corrected by a direct calculation of the Mott exact phase-shift scattering cross section. Comparisons are made with corrections predicted by the second Born approximation. When the phase-shift results are applied to the problem of charge identification, corrections of up to 4 units of charge for 1.457-GeV/nucleon nuclei with charge Z = 75 are found.

Morgan, S. H., Jr.↗
NASA NTRS1980

An interaction algorithm for prediction of mean and fluctuating velocities in two-dimensional aerodynamic wake flows

A theoretical analysis is presented yielding sets of partial differential equations for determination of turbulent aerodynamic flowfields in the vicinity of an airfoil trailing edge. A four phase interaction algorithm is derived to complete the analysis. Following input, the first computational phase is an elementary viscous corrected two dimensional potential flow solution yielding an estimate of the inviscid-flow induced pressure distribution. Phase C involves solution of the turbulent two dimensional boundary layer equations over the trailing edge, with transition to a two dimensional parabolic Navier-Stokes equation system describing the near-wake merging of the upper and lower surface boundary layers. An iteration provides refinement of the potential flow induced pressure coupling to the viscous flow solutions. The final phase is a complete two dimensional Navier-Stokes analysis of the wake flow in the vicinity of a blunt-bases airfoil. A finite element numerical algorithm is presented which is applicable to solution of all partial differential equation sets of inviscid-viscous aerodynamic interaction algorithm. Numerical results are discussed.

Baker, A. J.↗
NASA NTRS1972

OMEGA timing receiver, design and system test

The design of a two frequency OMEGA Timing Receiver is discussed. The receiver tracks the arrival time of the signals by precise phase matching at the receiving antenna. Provision is made for inserting a propagation delay correction for each signal path. Time is measured as the difference between the zero crossing coincidence of the corrected signals and the local time. This number is displayed on the front panel in microseconds. The receiver can also function as a precise phase tracking receiver for collection of propagation data essential to augmenting the propagation corrections. All phase and time information is made available in a BCD format for flexibility in interfacing with other equipment. Results of preliminary tests using experimental transmissions are given. Preliminary results indicate time may be transferred by this technique to an accuracy of a few microseconds.

Wilson, J. J.↗
DOE OSTI2022

Hubbard-corrected oxide formation enthalpies without adjustable parameters

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of d-electron localization in oxides are treated within the DFT+U approach with site-dependent, first-principles Hubbard U-parameters obtained from linear response theory, and delocalized states in the metallic phases are treated without Hubbard corrections. Comparison of relative stabilities of these differently treated phases is enabled by a local d-electron density matrix-dependent model, which was found by genetic programming against experimental reference formation enthalpies. This mathematically simple model does not explicitly depend on the Hubbard-corrected ionic species and is shown to reproduce the heats of formation of the Mott insulators Ca 2 RuO 4 and Y 2 Ru 2 O 7 within ~3% of experimental results, where the experimental training data did not contain Ru oxides. This newly developed method thus absolves from the need for element-specific corrections fitted to experiments in existing Hubbard-corrected approaches to the prediction of reaction energies of transition metal oxides and metals. The absence of fitting parameters opens up here the possibility to predict relative thermodynamic stabilities and reaction energies involving d-states of varying degree of localization at transition metal oxide interfaces and defects, where site-dependent U-parameters will be particularly important and devising a fitting scheme against experimental data with predictive power would be exceedingly difficult.

transition metal oxides↗