Search NASA⌕ Search

SEARCH · Search NASA

Results for “state evolution”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nitrogen Vacancies Induce Fatigue in Ferroelectric Al 0.93 B 0.07 N

Wurtzite ferroelectrics (e.g., Al 0.93 B 0.07 N) are being explored for high-temperature and emerging near-, or in-compute, memory architectures due to the material advantages offered by their large remanent polarization and robust chemical stability. Despite these advantages, current Al0.93B0.07N devices do not have sufficient endurance lifetime to meet roadmap targets. To identify the defects responsible for this limited endurance, a combination of electronic measurements and optical spectroscopies characterized the evolution of defect states within Al 0.93 B 0.07 N with cycling. Ultrathin (∼10 nm) metal contacts were used to optically probe regions subject to ferroelectric switching; photoluminescence spectroscopy identified the emergence of a transition near 2.1 eV whose intensity scaled with the non-switching polarization quantified via positive-up negative-down (PUND) measurements. Accompanying thermally stimulated depolarization current (TSDC) and modulus spectroscopy measurements also observed the strengthening of a state near 2.1 eV. The origin of this feature is ascribed to transitions between a nitrogen vacancy and another defect deeper in the bandgap. Recognizing that the impurity concentration is largely fixed, strengthening of this transition indicates an increase in the number of nitrogen vacancies. Switching, therefore, creates vacancies in Al 0.93 B 0.07 N likely due to hot-atom damage induced by the aggressive fields necessary to switch wurtzite materials that ultimately limits endurance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Operando High-Energy-Resolution X-ray Spectroscopy of Evolving Cu Nanoparticle Electrocatalysts for CO 2 Reduction

Advances in electrocatalysis research rely heavily on building a thorough mechanistic understanding of catalyst active sites under realistic operating conditions. Only recently have techniques emerged that enable sensitive spectroscopic data collection to distinguish catalytically relevant surface sites from the underlying bulk material under applied potential in the presence of an electrolyte layer. Here, we demonstrate that operando high-energy-resolution fluorescence detected X-ray absorption spectroscopy (HERFD-XAS) is a powerful spectroscopic method which offers critical surface chemistry insights in CO 2 electroreduction with sub-electronvolt energy resolution using hard X-rays. Combined with the high surface area-to-volume ratio of 5 nm copper nanoparticles, operando HERFD-XAS allows us to observe with clear evidence the breaking of chemical bonds between the ligands and the Cu surface as part of the ligand desorption process occurring under electrochemical potentials relevant for the CO 2 reduction reaction (CO 2 RR). In addition, the dynamic evolution of oxidation state and coordination number throughout the operation of the nanocatalyst was continuously tracked. With these results in hand, undercoordinated metallic copper nanograins are proposed to be the real active sites in the CO 2 RR. In conclusion, this work emphasizes the importance of HERFD-XAS compared to routine XAS in catalyst characterization and mechanism exploration, especially in the complicated electrochemical CO 2 RR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Operando Unveiling of Hydrogen Spillover Mechanisms on Tungsten Oxide Surfaces

Hydrogen spillover is an important process in catalytic hydrogenation reactions, facilitating H 2 activation and modulating surface chemistry of reducible oxide catalysts. This study focuses on the operando unveiling of platinum-induced hydrogen spillover on monoclinic tungsten trioxide (γ-WO 3 ), employing ambient pressure X-ray photoelectron spectroscopy, density functional theory calculations and microkinetic modeling to investigate the dynamic evolution of surface states at varied temperatures. At room temperature, hydrogen spillover results in the formation of W 5+ and hydrogen intermediates (hydroxyl species and adsorbed water), facilitated by Pt metal clusters. With increasing temperature, water desorption, reverse hydrogen spillover and surface-to-bulk diffusion of hydrogen atoms compete with each other, leading initially to reoxidation and then further reduction of W atoms in the near-surface. The combined experimental results and simulations provide a comprehensive understanding of the mechanisms underlying hydrogen interaction with reducible metal oxides, lending insights of relevance to the design of enhanced hydrogenation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders

Abstract Coherent diffraction imaging (CDI) is an advanced non-destructive 3D X-ray imaging technique for measuring a sample’s electron density. The main challenge of CDI is loss of phase information in diffraction intensity measurements, resulting in lengthy iterative reconstruction processes that can return non-unique solutions, which pose challenges for experiments attempting to track dynamic sample evolution through multiple states. As the increased brightness of fourth-generation light sources enables faster sample measurements and drives operando experiments with Bragg CDI, there is a growing need for faster reconstruction techniques that can keep pace. We have developed an adaptive generative autoencoder approach for uniquely tracking a sample’s electron density as it dynamically evolves. Our approach adaptively tunes the low-dimensional latent embedding of a generative autoencoder, enabling a computationally efficient manner to account for time-varying shifting distributions in real-time. Analytic proof of convergence is provided as well as numerical demonstration of sample tracking with noisy measurements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

MHD stability of spherical tokamak equilibria with non-monotonic q-profiles

We use the 3D magnetohydrodynamic (MHD) code M3D-C1 [Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to examine the MHD stability and subsequent evolution of NSTX shot 129169. This discharge had a period with a non-monotonic safety factor profile, q (reversed shear), which was terminated by a MHD event that abruptly lowered the central safety factor, q0, and greatly reduced the peakedness of the pressure profile. We show that the equilibrium just before the MHD event occurred was linearly unstable to many pressure-driven infernal modes. Modes with toroidal mode number n≥3 all had rational surfaces very close to the minimum value of q. However, a non-resonant pressure-driven (1, 1) mode was also present, and this dominated the nonlinear evolution. The final state in the simulation, after the MHD activity subsided, had a reduced and flattened pressure profile and a nearly monotonic q-profile, in qualitative agreement with experimental results. The initial state was also unstable to the resistive interchange criteria in the reversed-shear region, but the final state was stable everywhere. The “double tearing mode” (DTM) does not appear to play a role in the MHD activity of this discharge. In Appendix A, we show that in a torus, the DTM is strongly stabilized by pressure, but it is destabilized in cylindrical geometry (which has been the most extensively analyzed in the literature).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Upon the horizon’s verge: Thermal particle creation between and approaching horizons

Abstract Quantum particle creation from spacetime horizons, or accelerating boundaries in the dynamical Casimir effect, can have an equilibrium, or thermal, distribution. Using an accelerating boundary in flat spacetime (moving mirror), we investigate the production of thermal energy flux despite non-equilibrium accelerations, the evolution between equilibrium states, and the ‘interference’ between horizons. In particular, this allows us to give a complete solution to the particle spectrum of the accelerated boundary correspondence with Schwarzschild–de Sitter spacetime.

Astronomy & Astrophysics↗
DOE OSTI2023

Initial study on thermal stability of cold spray tantalum coating irradiated with deuterium for fusion applications

Abstract Removal of neutral hydrogen atoms in the plasma edge reduces the number of charge exchange events and thus, the net energy losses in the plasma, significantly improving performance of fusion devices. Effective control of the residual pressure of hydrogen isotopes (HIs) in the plasma edge may be achieved by utilizing a hydrogen absorbing first wall interface capable of withstanding the harsh fusion environment. In this study, we have investigated tantalum (Ta) coating deposited by cold spray technology on 316L stainless steel substrate as a potential plasma-facing material surface. High fluence low energy deuterium plasma irradiation experiments and subsequent thermal annealing cycles associated with thermal desorption spectrometry (TDS) demonstrated superior structural stability of the Ta coating. TDS experiments revealed the outgassing of deuterium (as measure of its retention) for cold spray Ta coatings to be three times higher than bulk Ta and two orders of magnitude greater than bulk polycrystalline W. X-ray photoelectron spectroscopy revealed evolution of oxidation states upon deuterium irradiation and a partial recovery of the metallic signature of Ta after the thermal treatment at 1100 K.

Physics↗
DOE OSTI2024

Artificial intelligence in cryo-EM protein particle picking: recent advances and remaining challenges

Abstract Cryo-electron microscopy (cryo-EM) has revolutionized structural biology by enabling the determination of high-resolution 3-Dimensional (3D) structures of large biological macromolecules. Protein particle picking, the process of identifying individual protein particles in cryo-EM micrographs for building protein structures, has progressed from manual and template-based methods to sophisticated artificial intelligence (AI)-driven approaches in recent years. This review critically examines the evolution and current state of cryo-EM particle picking methods, with an emphasis on the impact of AI. We conducted a comparative evaluation of popular AI-based particle picking methods, using both general machine learning metrics and specific cryo-EM structure determination metrics. This analysis involved constructing the 3D density map from the picked protein particles and assessing the obtained resolution and particle orientation diversity, underscoring the significant impact of AI on cryo-EM particle picking. Despite the advancements, we also identified key obstacles, such as handling complex micrographs with small proteins. The analysis provides insights into the future development of more sophisticated and fully automated AI methods in cryo-EM particle recognition.

Biochemistry & Molecular Biology↗
DOE OSTI2021

White dwarf and subdwarf stars in the Sloan Digital Sky Survey Data Release 16

ABSTRACT White dwarfs are the end state of the evolution of more than 97 per cent of all stars, and therefore carry information on the structure and evolution of the Galaxy through their luminosity function and initial-to-final mass relation. Examining the new spectra of all white or blue stars in the Sloan Digital Sky Survey Data Release 16, we report the spectral classification of 2410 stars, down to our identification cut-off of signal-to-noise ratio equal to three. We newly identify 1404 DAs, 189 DZs, 103 DCs, 12 DBs, and nine CVs. The remaining objects are a mix of carbon or L stars (dC/L), narrow-lined hydrogen-dominated stars (sdA), dwarf F stars, and P Cyg objects. As white dwarf stars were not targeted by SDSS DR16, the number of new discoveries is much smaller than in previous releases. We also report atmospheric parameters and masses for a subset consisting of 555 new DAs, 10 new DBs, and 85 DZs for spectra with signal-to-noise ratio larger than 10.

Kepler, S. O. (ORCID:0000000274705703)↗
DOE OSTI2019

Supernovae and their host galaxies – VI. Normal Type Ia and 91bg-like supernovae in ellipticals

ABSTRACT We present an analysis of the galactocentric distributions of the ‘normal’ and peculiar ‘91bg-like’ subclasses of 109 supernovae (SNe) Ia, and study the global parameters of their elliptical hosts. The galactocentric distributions of the SN subclasses are consistent with each other and with the radial light distribution of host stellar populations, when excluding bias against central SNe. Among the global parameters, only the distributions of u − r colours and ages are inconsistent significantly between the ellipticals of different SN Ia subclasses: the normal SN hosts are on average bluer/younger than those of 91bg-like SNe. In the colour–mass diagram, the tail of colour distribution of normal SN hosts stretches into the Green Valley – transitional state of galaxy evolution, while the same tail of 91bg-like SN hosts barely reaches that region. Therefore, the bluer/younger ellipticals might have more residual star formation that gives rise to younger ‘prompt’ progenitors, resulting in normal SNe Ia with shorter delay times. The redder and older ellipticals that already exhausted their gas for star formation may produce significantly less normal SNe with shorter delay times, outnumbered by ‘delayed’ 91bg-like events. The host ages (lower age limit of the delay times) of 91bg-like SNe does not extend down to the stellar ages that produce significant u-band fluxes – the 91bg-like events have no prompt progenitors. Our results favour SN Ia progenitor models such as He-ignited violent mergers that have the potential to explain the observed SN/host properties.

Barkhudaryan, L. V.↗
DOE OSTI2020

Ultrafast nonequilibrium evolution of excitonic modes in semiconductors

We study the time evolution of excitonic states after photoexcitation in the one-dimensional spinless extended Falicov-Kimball model. Several numerical methods are employed and benchmarked against each other: time-dependent mean-field simulations, the second-Born approximation (2BA) within the Kadanoff-Baym formalism, the generalized Kadanoff-Baym ansatz (GKBA) implemented with the 2BA, and the infinite time-evolving block decimation (iTEBD) method. It is found that the GKBA gives the best agreement with iTEBD and captures the relevant physics. Excitations to the particle-hole continuum and resonant excitations of the equilibrium exciton result in a qualitatively different dynamics. In the former case, the exciton binding energy remains positive and the frequency of the corresponding coherent oscillations is smaller than the band gap. On the other hand, resonant excitations trigger a collective mode whose frequency is larger than the band gap. We discuss the origin of these different behaviors by evaluating the nonequilibrium susceptibility using the nonthermal distribution and a random phase approximation. We note the peculiar mode with frequency larger than the band gap is associated with a partial population inversion with a sharp energy cutoff. We also discuss the effects of the cooling by a phonon bath. We demonstrate the real-time development of coherence in the polarization, which indicates excitonic condensation out of equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Adaptive variational quantum dynamics simulations with compressed circuits and fewer measurements

The adaptive variational quantum dynamics simulation (AVQDS) method performs real-time evolution of quantum states using automatically generated parametrized quantum circuits that often contain substantially fewer gates than Trotter circuits. Here we report an improved version of the method, which we call AVQDS(T), by porting the tiling efficient trial circuits with rotations implemented simultaneously technique. The algorithm adaptively adds layers of disjoint unitary gates to the ansatz circuit so as to keep the McLachlan distance, a measure of the accuracy of the variational dynamics, below a fixed threshold. Here we perform benchmark noiseless AVQDS(T) simulations of quench dynamics in local spin models and compare with an alternative adaptive variational approach on quantum resource requirement. Quantum dynamical simulations implementing realistic noise channels are also reported. Finally, we propose a way to substantially alleviate the measurement overhead of AVQDS(T) while maintaining high accuracy by synergistically integrating quantum circuit calculations on quantum processing units with classical calculations using, e.g., tensor networks to evaluate the quantum geometric tensor. We showcase that this approach enables AVQDS(T) to deliver more accurate results than simulations using a fixed ansatz of comparable final depth for a significant time duration with fewer quantum resources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

In this paper, connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered CH 3 NH 3 + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R - and M -point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.

36 MATERIALS SCIENCE↗
DOE OSTI2024

16 O ⁡(𝑒,𝑒′⁢𝛼)⁢ 12 C measurements and the 12 C ⁡(𝛼,𝛾)⁢ 16 O astrophysical reaction rate

The 12 C ⁡(𝛼,𝛾)⁢ 16 O reaction, an important component of stellar helium burning, has a key role in nuclear astrophysics. It has significant impact on the evolution and final state of heavy to low mass stars, maximum mass of stellar formed black holes and also shapes the elemental abundances resulting from nucleosynthesis in such stars. Providing a reliable estimate for the energy dependence of this reaction at stellar helium burning temperatures has been a longstanding and important goal. In this work, we study the role of potential new 𝐸⁢1 and 𝐸⁢2 measurements of the 16 O ⁡(𝑒,𝑒′⁢𝛼)⁢ 12 C reaction in reducing the overall uncertainty in the astrophysical 𝑆 factor for the 12 C ⁡(𝛼,𝛾)⁢ 16 O 𝐸⁢1 and 𝐸⁢2 ground state capture extrapolated to a stellar energy of 300 keV. A multilevel 𝑅-matrix analysis is used to make extrapolations of the 𝑆 𝐸⁢1 (300 keV) and 𝑆 𝐸⁢2 (300 keV) factors for the 12 C ⁡(𝛼,𝛾)⁢ 16 O reaction from existing ground state capture data. Bayesian analysis is used to quantify the uncertainties in the extrapolations for both the existing data alone and also when possible new experimental data are included. In particular, we consider a new experiment that would make use of a high-intensity low-energy electron beam that impinges on a windowless oxygen gas target as a means to determine the total 𝐸⁢1 and 𝐸⁢2 ground state cross sections for this reaction. Here we find that the new data could significantly reduce the 𝑆⁡(300) uncertainties. Splitting the new data into high and low energy regions shows that both low and high energy data are effective in reducing the uncertainty.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Impact of O 16 ( γ , α ) C 12 measurements on the C 12 ( α , γ ) O 16 astrophysical reaction rate

The C 12 ( α , γ ) O 16 reaction, an essentialt component of stellar helium burning, plays a key role in nuclear astrophysics. It has direct impact on the evolution and final state of massive stars, while also influencing the elemental abundances resulting from nucleosynthesis in such stars. Providing a reliable estimate for the energy dependence of this reaction at stellar helium burning temperatures has been a major goal for the field. In this work, we study the role of potential new measurements of the inverse reaction, O 16 ( γ , α ) C 12 , in reducing the overall uncertainty. A multilevel R -matrix analysis is used to make extrapolations of the astrophysical S factor for this reaction to the stellar energy of 300 keV. The statistical precision of the S-factor extrapolation is determined by performing multiple fits to existing E1 and E2 ground-state capture data, including the impact of possible future measurements of the O 16 ( γ , α ) C 12 reaction. Specifically, we consider a proposed Jefferson Laboratory (JLab) experiment that will make use of a high-intensity low-energy bremsstrahlung beam that impinges on an oxygen-rich single-fluid bubble chamber in order to measure the total cross section for the inverse reaction. The importance of low-energy data as well as high-precision data is investigated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Phonon Magnetic Moment from Electronic Topological Magnetization

The traditional theory of magnetic moments for chiral phonons is based on the picture of the circular motion of the Born effective charge, typically yielding a small fractional value of the nuclear magneton. Here we investigate the adiabatic evolution of electronic states induced by the lattice vibration of a chiral phonon and obtain an electronic orbital magnetization in the form of a topological second Chern form. We find that the traditional theory needs to be refined by introducing a k resolved Born effective charge, and identify another contribution from the phonon-modified electronic energy together with the momentum-space Berry curvature. The second Chern form can diverge when there is a Yang’s monopole near the parameter space of interest as illustrated by considering a phonon at the Brillouin zone corner in a gapped graphene model. We also find large magnetic moments for the optical phonon in bulk topological materials where nontopological contribution is also important. Our results agree with recent observations in experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Dynamics and phases of nonunitary Floquet transverse-field Ising model

Inspired by current research on measurement-induced quantum phase transitions, we analyze the nonunitary Floquet transverse-field Ising model with complex nearest-neighbor couplings and complex transverse fields. Unlike its unitary counterpart, the model shows a number of steady phases, stable to integrability-breaking perturbations. Some phases have robust edge modes and/or spatiotemporal long-range orders in the bulk. The transitions between the phases have extensive entanglement entropy, whose scaling with the system size depends on the number of the real quasiparticle modes in the spectrum at the transition. In particular, the volume-law scaling appears on some critical lines, protected by pseudo-Hermiticity. Both the scaling of entanglement entropy in steady states and the evolution after a quench are compatible with the non-Hermitian generalization of the quasiparticle picture of Calabrese and Cardy at least qualitatively. Published by the American Physical Society 2024

Su, Lei (ORCID:0009000455290786)↗