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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Interfacial Electromechanics Predicts Phase Behavior of 2D Hybrid Halide Perovskites

Quasi-two-dimensional (2D) mixed-cation hybrid halide perovskites (A' 2 A N–1 M N X 3N+1 ; A' = large organic molecule with cationic group, A = [Cs + , CH 3 NH 3 + , HC(NH 2 ) 2 + ], M = [Pb, Sn, Ge], X = [I – , Br – , Cl – ]) have rapidly emerged as candidates to improve the structural stability and device lifetime of 3D perovskite semiconductor devices under operating conditions. The addition of the large A' cation to the traditional AMX 3 structure introduces several synthetic degrees of freedom and breaks M–X bonds, giving rise to peculiar critical phase behavior in the phase space of these complex materials. In this work, we propose a thermodynamic model parametrized by first-principles calculations to generate the phase diagram of 2D and quasi-2D perovskites (q-2DPKs) based on the mechanics and electrostatics of the interface between the A' cations and the metal halide octahedral network. Focusing on the most commonly studied methylammonium lead iodide system where A' is n-butylammonium (BA; CH 3 (CH 2 ) 3 NH 3 + ), we find that the apparent difficulty in synthesizing phase-pure samples with a stoichiometric index N > 5 can be attributed to the energetic competition between repulsion of opposing interfacial dipole layers and mechanical relaxation induced by interfacial stress. Our model shows quantitative agreement with experimental observations of the maximum phase-pure stoichiometric index (N crit ) and explains the nonmonotonic evolution of the lattice parameters with increasing stoichiometric index (N). This model is generalizable to the entire family of q-2DPKs and can guide the design of photovoltaic and optical materials that combine the structural stability of the q-2DPKs while retaining the charge carrier properties of their 3D counterparts.

14 SOLAR ENERGY↗
DOE OSTI2021

Turn-key constrained parameter space exploration for particle accelerators using Bayesian active learning

Abstract Particle accelerators are invaluable discovery engines in the chemical, biological and physical sciences. Characterization of the accelerated beam response to accelerator input parameters is often the first step when conducting accelerator-based experiments. Currently used techniques for characterization, such as grid-like parameter sampling scans, become impractical when extended to higher dimensional input spaces, when complicated measurement constraints are present, or prior information known about the beam response is scarce. Here in this work, we describe an adaptation of the popular Bayesian optimization algorithm, which enables a turn-key exploration of input parameter spaces. Our algorithm replaces the need for parameter scans while minimizing prior information needed about the measurement’s behavior and associated measurement constraints. We experimentally demonstrate that our algorithm autonomously conducts an adaptive, multi-parameter exploration of input parameter space, potentially orders of magnitude faster than conventional grid-like parameter scans, while making highly constrained, single-shot beam phase-space measurements and accounts for costs associated with changing input parameters. In addition to applications in accelerator-based scientific experiments, this algorithm addresses challenges shared by many scientific disciplines, and is thus applicable to autonomously conducting experiments over a broad range of research topics.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Twisted bilayer graphene as topological heavy fermion: II. Analytical approximations of the model parameters

The recently-introduced topological heavy fermion (THF) model [1] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer–Macdonald (BM) model of TBG [1]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the AA and AB regions (w 0 /w 1 ), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e., within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios (0.6 ≤ w 0 /w 1 ≤ 1.0), for which the hybridization between the localized and conduction fermions γ is smaller than the onsite repulsion of the heavy fermions U 1 (i.e., |γ| < U 1 ).

Approximation methods↗
DOE OSTI2021

Space-Charge Aberrations in Single-Shot Time-Resolved Transmission Electron Microscopy

In this paper, we discuss effects of space-charge fields on imaging performance in a single-shot time-resolved transmission electron microscope. Using a Green’s function perturbation method, we derive analytical estimates for the effects of space-charge nonlinearity on the image formation process and the associated aberration coefficients. The dependence of these coefficients on the initial beam phase space distribution is elucidated. The results are validated by particle tracking simulations and provide fundamental scaling laws for the trade-off between temporal and spatial resolutions in single-shot time-resolved transmission electron microscopy.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Proton beam dynamics in bare IOTA with intense space-charge

We are commissioning a 2.5-MeV proton beam for the Integrable Optics Test Accelerator at Fermilab, allowing experiments in the strong space-charge regime with incoherent betatron tune shifts nearing 0.5. Accurate modelling of space-charge dynamics is vital for understanding planned experiments. We compare anticipated emittance growth and beam loss in the bare IOTA configuration using transverse space-charge models in Xsuite, PyORBIT, and MADX simulation codes. Our findings reveal agreement within a factor of 2 in core phase-space density predictions up to 100 synchrotron periods at moderate beam currents, while tail distributions and beam loss show significant differences.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Hofmann Stability Charts Revisited for PIP-II: From Classical Theory to Assumption-Free and ML-Driven Maps

The Hofmann stability chart remains a standard for visualizing parametric resonances in space-charge–dominated linacs, but its use typically relies on non-oscillatory Vlasov dispersion relations with simplifying assumptions (continuous focusing, KV phase space, linear optics, limited transverse–longitudinal coupling). We revisit the chart for the PIP-II linac along three tracks. (1) We reproduce the conventional maps in the (νz/νx, νx/ν0x) plane for relevant εz/εx, providing a validated reference. (2) We remove key assumptions by deriving stability surfaces directly from multi-particle tracking with realistic lattice discreteness, RF defocusing, solenoid/quad optics, and bunched-beam dynamics; local tunes and early-time growth rates are estimated from envelope oscillations and projected to the same coordinates. These assumption-reduced maps recover the canonical stopbands while revealing shifts and broadenings driven by tune modulation, non-KV distributions, and transverse–longitudinal coupling at PIP-II intensities. (3) We train a compact machine-learning surrogate that emulates the growth surface from zero-current optics, tune depression, emittance ratio, bunching factor, and selected lattice descriptors, enabling rapid scans and online working-point selection. We compare the three representations on representative PIP-II sections and discuss implications for commissioning guard bands, resonance avoidance, and routine operations.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
NASA NTRS1983

Accommodation of practical constraints by a linear programming jet select

An experimental spacecraft control system will be incorporated into the Space Shuttle flight software and exercised during a forthcoming mission to evaluate its performance and handling qualities. The control system incorporates a 'phase space' control law to generate rate change requests and a linear programming jet select to compute jet firings. Posed as a linear programming problem, jet selection must represent the rate change request as a linear combination of jet acceleration vectors where the coefficients are the jet firing times, while minimizing the fuel expended in satisfying that request. This problem is solved in real time using a revised Simplex algorithm. In order to implement the jet selection algorithm in the Shuttle flight control computer, it was modified to accommodate certain practical features of the Shuttle such as limited computer throughput, lengthy firing times, and a large number of control jets. To the authors' knowledge, this is the first such application of linear programming. It was made possible by careful consideration of the jet selection problem in terms of the properties of linear programming and the Simplex algorithm. These modifications to the jet select algorithm may by useful for the design of reaction controlled spacecraft.

Bergmann, E.↗
DOE OSTI2017

Characteristics of the fourth order resonance in high intensity linear accelerators

For the 4σ = 360° space-charge resonance in high intensity linear accelerators, the emittance growth is surveyed for input Gaussian beams, as a function of the depressed phase advance per cell σ and the initial tune depression (σ o – σ). For each data point, the linac lattice is designed such that the fourth order resonance dominates over the envelope instability. Additionally, the data show that the maximum emittance growth takes place at σ ≈ 87° over a wide range of the tune depression (or beam current), which confirms that the relevant parameter for the emittance growth is σ and that for the bandwidth is σ o – σ. An interesting four-fold phase space structure is observed that cannot be explained with the fourth order resonance terms alone. Analysis attributes this effect to a small negative sixth order detuning term as the beam is redistributed by the resonance. Analytical studies show that the tune increases monotonically for the Gaussian beam which prevents the resonance for σ > 90°. Lastly, frequency analysis indicates that the four-fold structure observed for input Kapchinskij-Vladmirskij beams when σ < 90°, is not the fourth order resonance but a fourth order envelope instability because the 1/4 = 90°/360° component is missing in the frequency spectrum.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Non-equilibrium states and interactions in the topological insulator and topological crystalline insulator phases of NaCd4As3

Topological materials are of great interest because they can support metallic edge or surface states that are robust against perturbations, with the potential for technological applications. Here, we experimentally explore the light-induced non-equilibrium properties of two distinct topological phases in NaCd4As3: a topological crystalline insulator (TCI) phase and a topological insulator (TI) phase. This material has surface states that are protected by mirror symmetry in the TCI phase at room temperature, while it undergoes a structural phase transition to a TI phase below 200 K. After exciting the TI phase by an ultrafast laser pulse, we observe a leading band edge shift of >150 meV that slowly builds up and reaches a maximum after ∼0.6 ps and that persists for ∼8 ps. The slow rise time of the excited electron population and electron temperature suggests that the electronic and structural orders are strongly coupled in this TI phase. It also suggests that the directly excited electronic states and the probed electronic states are weakly coupled. Both couplings are likely due to a partial relaxation of the lattice distortion, which is known to be associated with the TI phase. In contrast, no distinct excited state is observed in the TCI phase immediately or after photoexcitation, which we attribute to the low density of states and phase space available near the Fermi level. Our results show how ultrafast laser excitation can reveal the distinct excited states and interactions in phase-rich topological materials.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2024

Absence of hydrogen insertion into highly crystalline superconducting infinite layer nickelates

Here, the discovery of superconductivity in the infinite layer nickelates introduced a materials system analogous to the cuprates for the study of unconventional superconductivity. The synthesis of infinite layer nickelates, (RNiO 2 , R = lanthanide) often uses calcium hydride (CaH 2 ) to facilitate the deintercalation of apical site oxygen atoms from a precursor perovskite (RNiO 3 ) phase via topotactic reduction. However, it remains uncertain whether the use of CaH 2 results in the insertion of hydrogen into the infinite layer structure, and if it does, what the implications are for superconductivity. To quantify the hydrogen composition of highly crystalline infinite layer nickelates, we synthesized Nd 1-x⁢ Sr x ⁢NiO 2 thin films on LSAT substrates and conducted time-of-flight secondary ion mass spectroscopy measurements to generate hydrogen depth profiles. We compare the hydrogen density of nickelates prepared with and without a SrTiO 3 capping layer. Additionally, we measure the hydrogen content in nickelate samples at various doping levels spanning the superconducting phase space, including the underdoped, optimally doped, and overdoped regime. We report no significant increase in hydrogen density between the perovskite and infinite layer phases in any of the measured samples. Furthermore, we put an upperbound on the hydrogen concentration of our nickelate samples to Nd 1-x Sr x ⁢NiO 2 ⁢H 0.05 . Our results imply that hydrogen is not responsible for the emergence of superconductivity in the infinite layer nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ultrafast disordering of vanadium dimers in photoexcited VO 2

Many ultrafast solid phase transitions are treated as chemical reactions that transform the structures between two different unit cells along a reaction coordinate, but this neglects the role of disorder. Although ultrafast diffraction provides insights into atomic dynamics during such transformations, diffraction alone probes an averaged unit cell and is less sensitive to randomness in the transition pathway. Using total scattering of femtosecond x-ray pulses, we show that atomic disordering in photoexcited vanadium dioxide (VO 2 ) is central to the transition mechanism and that, after photoexcitation, the system explores a large volume of phase space on a time scale comparable to that of a single phonon oscillation. These results overturn the current understanding of an archetypal ultrafast phase transition and provide new microscopic insights into rapid evolution toward equilibrium in photoexcited matter.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Theory and Modeling of Petawatt Laser Pulse Propagation in Low Density Plasmas

Report describing accomplishments in all-optical control of self-injection in laser-plasma accelerators and in developing advanced numerical models of laser-plasma interactions. All-optical approaches to controlling electron self-injection and beam formation in laser-plasma accelerators (LPAs) were explored. It was demonstrated that control over the laser pulse evolution is the key ingredient in the generation of low-background, low-phase-space-volume electron beams. To this end, preserving a smooth laser pulse envelope throughout the acceleration process can be achieved through tuning the phase and amplitude of the incident pulse. A negative frequency chirp compensates the frequency red-shift accumulated due to wake excitation, preventing evolution of the pulse into a relativistic optical shock. This reduces the ponderomotive force exerted on quiescent plasma electrons, suppressing expansion of the bubble and continuous injection of background electrons, thereby reducing the charge in the low-energy tail by an order of magnitude. Slowly raising the density in the pulse propagation direction locks electrons in the accelerating phase, boosting their energy, keeping continuous injection at a low level, tripling the brightness of the quasi-monoenergetic component. Additionally, propagating the negatively chirped pulse in a plasma channel suppresses diffraction of the pulse leading edge, further reducing continuous injection. As a side effect, oscillations of the pulse tail may be enhanced, leading to production of low-background, polychromatic electron beams. Such beams, consisting of quasi-monoenergetic components with controllable energy and energy separation, may be useful as drivers of polychromatic x-rays based on Thomson backscattering. These all-optical methods of electron beam quality control are critically important for the development of future compact, high-repetition-rate, GeV-scale LPA using 10 TW-class, ultra-high bandwidth pulses and mm-scale, dense plasmas. These results emphasize that investment into new pulse amplification techniques allowing for ultrahigh frequency bandwidth is as important for the design of future LPA as are the current efforts directed to increasing the pulse energy.

43 PARTICLE ACCELERATORS↗
NASA NTRS1991

Metastable phase formation in undercooled liquid lead alloys

During non-equilibrium processes metastable phases are formed instead of stable phases due to the operation of various kinetic or structural constraints. By removing the most effective nucleation sites for the stable phase using emulsified droplet samples, stable phase formation can be prohibited in a broad range of undercooling and the phase space available in the metastable regime can be mapped out. With this method the thermodynamic properties of the undercooled liquid and the metastable phase boundaries corresponding to reversible metastable (solid + liquid) phase equilibria are examined from experimental data. The analysis reveals important implications for the nucleation kinetics and the choice of the kinetically most favored solidification path.

Fecht, Hans J.↗
NASA NTRS1996

Nonlinear dynamics of the magnetosphere and space weather

The solar wind-magnetosphere system exhibits coherence on the global scale and such behavior can arise from nonlinearity on the dynamics. The observational time series data were used together with phase space reconstruction techniques to analyze the magnetospheric dynamics. Analysis of the solar wind, auroral electrojet and Dst indices showed low dimensionality of the dynamics and accurate prediction can be made with an input/output model. The predictability of the magnetosphere in spite of the apparent complexity arises from its dynamical synchronism with the solar wind. The electrodynamic coupling between different regions of the magnetosphere yields its coherent, low dimensional behavior. The data from multiple satellites and ground stations can be used to develop a spatio-temporal model that identifies the coupling between different regions. These nonlinear dynamical models provide space weather forecasting capabilities.

Sharma, A. Surjalal↗
DOE OSTI2024

Compensating slice emittance growth in high brightness photoinjectors using sacrificial charge

Achieving maximum electron beam brightness in photoinjectors requires detailed control of the 3D bunch shape and precise tuning of the beam focusing. Even in state-of-the-art designs, slice emittance growth due to nonlinear space charge forces and partial nonlaminarity often remains non-negligible. In this work, we introduce a new means to linearize the transverse slice phase space: a sacrificial portion of the bunch’s own charge distribution, formed into a wavebroken shock front by highly nonlinear space charge forces within the gun, whose downstream purpose is to dynamically linearize the desired bunch core. We show that linearization of an appropriately prepared bunch can be achieved via strongly nonlaminar focusing of the sacrificial shock front, while the inner core focuses laminarly. This leads to a natural spatial separation of the two distributions: a dense core surrounded by a diffuse halo of sacrificial charge that can be collimated. Multiobjective genetic algorithm optimizations of the ultracompact x-ray free electron laser injector employ this concept, and we interpret it with an analytic model that agrees well with the simulations. In simulation, we demonstrate a final bunch charge of 100 pC, peak current ∼ 30 A, and a sacrificial charge of 150 pC (250 pC total emitted from cathode) with normalized emittance growth of < 20 nm rad due to space charge. This implies a maximum achievable brightness approximately an order of magnitude greater than existing free electron laser injector designs. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
NASA NTRS1983

Definition of technology development missions for early space stations orbit transfer vehicle serving. Phase 2, task 1: Space station support of operational OTV servicing

Representative space based orbital transfer vehicles (OTV), ground based vehicle turnaround assessment, functional operational requirements and facilities, mission turnaround operations, a comparison of ground based versus space based tasks, activation of servicing facilities prior to IOC, fleet operations requirements, maintenance facilities, OTV servicing facilities, space station support requirements, and packaging for delivery are discussed.

Source record↗
NASA NTRS1994

A three-dimensional ring current decay model

This work is an extension of a previous ring current decay model. In the previous work, a two-dimensional kinetic model was constructed to study the temporal variations of the equatorially mirroring ring current ions, considering charge exchange and Coulomb drag losses along drift paths in a magnetic dipole field. In this work, particles with arbitrary pitch angle are considered. By bounce averaging the kinetic equation of the phase space density, information along magnetic field lines can be inferred from the equator. The three-dimensional model is used to simulate the recovery phase of a model great magnetic storm, similar to that which occurred in early February 1986. The initial distribution of ring current ions (at the minimum Dst) is extrapolated to all local times from AMPTE/CCE spacecraft observations on the dawn and dusk sides of the inner magnetosphere spanning the L value range L = 2.25 to 6.75. Observations by AMPTE/CCE of ring current distributions over subsequent orbits during the storm recovery phase are compared to model outputs. In general, the calculated ion fluxes are consistent with observations, except for H+ fluxes at tens of keV, which are always over-estimated. A newly-invented visualization idea, designated as a chromogram, is used to display the spatial and energy dependence of the ring current ion differential flux. Important features of storm-time ring current, such as day-night asymmetry during injection and drift hole on the dayside at low energies (less than 10 keV), are manifested in the chromogram representation. The pitch angle distribution is well fit by the function, j(sub o)(1+Ay(exp n)), where y is sine of the equatorial pitch angle. The evolution of the index n is a combined effect of charge exchange loss and particle drift. At low energies (less than 30 keV), both drift dispersion and charge exchange are important in determining n.

Fok, Mei-Ching↗
NASA NTRS1995

Three-dimensional ring current decay model

This work is an extension of a previous ring current decay model. In the previous work, a two-dimensional kinetic model was constructed to study the temporal variations of the equatorially mirroring ring current ions, considering charge exchange and Coulomb drag losses along drift paths in a magnetic dipole field. In this work, particles with arbitrary pitch angle are considered. By bounce averaging the kinetic equation of the phase space density, information along magnetic field lines can be inferred from the equator. The three-dimensional model is used to simulate the recovery phase of a model great magnetic storm, similar to that which occurred in early February 1986. The initial distribution of ring current ions (at the minimum Dst) is extrapolated to all local times from AMPTE/CCE spacecraft observations on the dawnside and duskside of the inner magnetosphere spanning the L value range L = 2.25 to 6.75. Observations by AMPTE/CCE of ring current distributions over subsequent orbits during the storm recovery phase are compared to model outputs. In general, the calculated ion fluxes are consistent with observations, except for H(+) fluxes at tens of keV, which are always overestimated. A newly invented visualization idea, designated as a chromogram, is used to display the spatial and energy dependence of the ring current ion differential flux. Important features of storm time ring current, such as day-night asymmetry during injection and drift hole on the dayside at low energies (less than 10 keV), are manifested in the chromogram representation. The pitch angle distribution is well fit by the function, J(sub o)(1 + Ay(sup n)), where y is sine of the equatorial pitch angle. The evolution of the index n is a combined effect of charge exchange loss and particle drift. At low energies (less than 30 keV), both drift dispersion and charge exchange are important in determining n.

Fok, Mei-Ching↗