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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy

Knowledge of the critical resolved shear stress (CRSS) values of different slip modes is important for accurately modeling plastic deformation of hexagonal materials. Here, we demonstrate that CRSS can be directly measured with an in-situ high energy X-ray diffraction microscopy (HEDM) experiment. A commercially pure Ti tensile specimen was deformed up to 2.6% strain. In-situ far-field HEDM experiments were carried out to track the evolution of crystallographic orientations, centers of masses, and stress states of 1153 grains in a material volume of 1.1mm×1mm×1mm. Predominant prismatic slip was identified in 18 grains, where the orientation change occurred primarily by rotation around the c-axis during specimen deformation. By analyzing the resolved shear stress on individual slip systems, the estimated CRSS for prismatic slip is 96±18 MPa. Predominant basal slip was identified in 22 other grains, where the 2 orientation change occurred primarily by tilting the c-axis about an axis in the basal plane. The estimated CRSS for basal slip is 127±33 MPa. The ratio of CRSS basal /CRSS prismatic is in the range of 1.7-2.1. From indirect assessment, the CRSS for pyramidal < c+a > slip is likely greater than 240MPa. Lastly, grain size and free surface effects on the CRSS value in different grains are also examined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

High fidelity Dicke-state generation with Lyapunov control in circuit QED system

In this paper, we propose a scheme to generate highly entangled Dicke-state in circuit quantum electrodynamics (QED) system, where the quantum tunneling between local potential wells is manipulated by using Lyapunov control. We employ two different types of control Hamiltonians to generate Dicke-state: one is the local Hamiltonian that requires to individually modulate control fields; the other is the global Hamiltonian (global control) where the control fields can be modulated uniformly. Furthermore, the target Dicke-state can be obtained with arbitrary initial states when applying the average-value-based Lyapunov control. Numerical simulations demonstrate that the generation of Dicke-state is remarkably accelerated by using bang–bang Lyapunov control, and the multipartite Dicke-state is implemented at nanoseconds without accurately controlling the evolution time in ultrastrong coupling regime. In addition, the scheme is robust against some kinds of uncertainties and perturbations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A non-isothermal breakage-damage model for plastic-bonded granular materials incorporating temperature, pressure, and rate dependencies

Plastic-bonded granular materials (PBM) are widely used in industrial sectors, including building construction, abrasive applications, and defense applications such as plastic-bonded explosives. The mechanical behavior of PBM is highly nonlinear, irreversible, rate dependent, and temperature sensitive governed by various micromechanical attributions such as grain crushing and binder damage. This paper presents a thermodynamically consistent, microstructure-informed constitutive model to capture these characteristic behaviors of PBM. Key features of the model include a breakage internal variable to upscale the grain-scale information to the continuum level and to predict grain size evolution under mechanical loading. In addition, a damage internal state variable is introduced to account for the damage, deterioration, and debonding of the binder matrix upon loading. Temperature is taken as a fundamental external state variable to handle non-isothermal loading paths. The proposed model is able to capture with good accuracy several important aspects of the mechanical properties of PBM, such as pressure-dependent elasticity, pressure-dependent yield strength, brittle-to-ductile transition, temperature dependency, and rate dependency in the post-yielding regime. Furthermore, the model is validated against multiple published datasets obtained from confined and unconfined compression tests, covering various PBM compositions, confining pressures, temperatures, and strain rates.

Breakage↗
DOE OSTI2016

In-air and pressurized water reactor environment fatigue experiments of 316 stainless steel to study the effect of environment on cyclic hardening

Argonne National Laboratory (ANL), under the sponsorship of Department of Energy’s Light Water Reactor Sustainability (LWRS) program, is trying to develop a mechanistic approach for more accurate life estimation of LWR components. In this context, ANL has conducted many fatigue experiments under different test and environment conditions on type 316 stainless steel (316SS) material which is widely used in the US reactors. Contrary to the conventional S~N curve based empirical fatigue life estimation approach, the aim of the present DOE sponsored work is to develop an understanding of the material ageing issues more mechanistically (e.g. time dependent hardening and softening) under different test and environmental conditions. Better mechanistic understanding will help develop computer-based advanced modeling tools to better extrapolate stress-strain evolution of reactor components under multi-axial stress states and hence help predict their fatigue life more accurately. In this paper (part-I) the fatigue experiments under different test and environment conditions and related stress-strain results for 316 SS are discussed. In a second paper (part-II) the related evolutionary cyclic plasticity material modeling techniques and results are discussed.

Cyclic plasticity material modeling↗
DOE OSTI2018

Insights into the Performance Degradation of Oxygen-Type Manganese-Rich Layered Oxide Cathodes for High-Voltage Sodium-Ion Batteries

The cost of batteries is becoming as important as the energy density for large-scale electrochemical energy storage application. Sodium manganese-rich layered oxides (P-type and O-type) are thus one of the promising cathode materials for rechargeable batteries because of the relatively low cost of manganese and sodium. The O-type cathodes are more promising for practical application owing to their high sodium-ion stoichiometry. However, most of these materials suffer from rapid capacity decay during high-voltage cycling. We used synchrotron X-ray probes coupled with electrochemical techniques to disclose the structural evolution of α-NaMnO 2 during solid-state synthesis and electrochemical cycling. During high-voltage cycling, a substantial increase of interfacial microstrain from both stacking faults and Mn cation migration was found to pin down this material’s layered structures and simultaneously block the diffusion pathways of Na + , thus leading to the performance degradation. The findings presented in this work can guide future development of high-performance sodium-ion cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Real-space imaging of the electron-pair density hole in molecular Auger–Meitner decay

Electrons in matter can rearrange extremely quickly under external perturbations, underpinning subsequent structural and chemical transformations. Coulomb interactions between neighbouring electrons often shape this response, giving rise to correlated motion and strongly affecting the distribution of electrons in the system. Here we show that non-resonant hard X-ray scattering can directly access changes in the radial electron-pair density during the rapid rearrangement of core and valence electrons. We do this by studying sulfur hexafluoride molecules undergoing Auger–Meitner decay. We exploit a second-order interaction between the X-ray photons and the molecules to trigger and probe the decay dynamics with a single pulse, capturing the electron loss and redistribution before the molecules dissociate. The experiment shows that changes in electron-pair densities can be isolated and measured on ultrafast timescales, providing insight into the real-space evolution of highly excited and short-lived electronic states.

Simmermacher, Mats [University of Oxford (United K↗
DOE OSTI2016

Influence of intrinsic decoherence on tripartite entanglement and bipartite fidelity of polar molecules in pendular states

An array of ultracold polar molecules trapped in an external electric field is regarded as a promising carrier of quantum information. Under the action of this field, molecules are compelled to undergo pendular oscillations by the Stark effect. Particular attention has been paid to the influence of intrinsic decoherence on the model of linear polar molecular pendular states, thereby we evaluate the tripartite entanglement with negativity, as well as fidelity of bipartite quantum systems for input and output signals using electric dipole moments of polar molecules as qubits. According to this study, we consider three typical initial states for both systems, respectively, and investigate the temporal evolution with variable values of the external field intensity, the intrinsic decoherence factor, and the dipole-dipole interaction. Thus, we demonstrate the sound selection of these three main parameters to obtain the best entanglement degree and fidelity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Design and implementation of a shearing apparatus for the experimental study of shear displacement in rocks

Fluid flow in the subsurface is not well understood in the context of “impermeable” geologic media. This is especially true of formations that have undergone significant stress fluctuations due to injection or withdrawal of fluids that alters the localized pressure regime. When the pressure regime is altered, these formations, which are often already fractured, move via shear to reduce the imbalance in the stress state. While this process is known to happen, the evolution of these fractures and their effects on fluid transport are still relatively unknown. Numerous simulation and several experimental studies have been performed that characterize the relationship between shearing and permeability in fractures; while many of these studies utilize measurements of fluid flow or the starting and ending geometries of the fracture to characterize shear, they do not characterize the intermediate stages during shear. We present an experimental apparatus based on slight modifications to a commonly available Hassler core holder that allows for shearing of rocks, while measuring the hydraulic and mechanical changes to geomaterials during intermediate steps. The core holder modification employs the use of semi-circular end caps and structural supports for the confining membrane that allow for free movement of the sheared material while preventing membrane collapse. By integrating this modified core holder with a computed tomography scanner, we show a new methodology for understanding the interdependent behavior between fracture structure and flow properties during intermediate steps in shearing. Here, we include a case study of this device function which is shown here through shearing of a fractured shale core and simultaneous observation of the mechanical changes and evolution of the hydraulic properties during shearing.

58 GEOSCIENCES↗
DOE OSTI2023

Size-dependent errors in real-time electron density propagation

Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree–Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within the adiabatic approximation are known to produce inaccurate evolution of the electron density away from the ground state in model systems, leading to large errors in charge transfer and erroneous shifting of peaks in absorption spectra. Given the poor performance of these methods with small model systems and the widespread use of the methods with larger molecular and material systems, here we bridge the gap in our understanding of these methods and examine the size-dependence of errors in RT density propagation. We analyze the performance of RT density propagation for systems of increasing size during the application of a continuous resonant field to induce Rabi-like oscillations, during charge-transfer dynamics, and for peak shifting in simulated absorption spectra. We find that the errors in the electron dynamics are indeed size dependent for these phenomena, with the largest system producing the results most aligned with those expected from linear response theory. The results suggest that although the RT-TDHF and RT-TDDFT methods may produce severe errors for model systems, the errors in charge transfer and resonantly driven electron dynamics may be much less significant for more realistic, large-scale molecules and materials.

Chemistry↗
DOE OSTI2024

Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

We study the ultrafast time evolution of cyclobutanone excited to the singlet n → Rydberg state through non-adiabatic surface-hopping simulationsperformed at extended multi-state complete active space second-order perturbation (XMS-CASPT2) level of theory. These dynamics predict relaxation to the ground-state with a timescale of 822 ± 45 fs with minimal involvement of the triplets. The major relaxation path to the ground-state involves a three-state degeneracy region and leads to a variety of fragmented photoproducts. We simulate the resulting time-resolved electron-diffraction spectra, which track the relaxation of the excited state and the formation of various photoproducts in the ground state.

Chemistry↗
DOE OSTI2019

A study of velocity, temperature, and density in the plasma generated by laser-induced breakdowns

The paper presents velocity measurements of shock-induced flow field, leading to vortex generation and plasma deformation in air. Femtosecond-laser electronic excitation tagging (FLEET) velocimetry was performed at the times Δt = 3, 20, 50, and 100 µs post laser-induced breakdown. Emissions over Δt = 3–10 µs showed the propagations of the initially elliptic shock, transitioning into a spherical front. The shock emanated along the laser axis causes the flow outward, and then the pressure gradient generated by the rarefaction wave drives the inward flow at later moments, with the velocity magnitude approaching a steady-state value of 40 m s -1 . Temporal velocity evolution was compared with non-self-similar solutions behind the propagating shock, which are sensitive to the size of the energy deposition, and the use of the measured initial plasma diameter reproduced the experiment. There establishes a region of uniform velocity around 35 m s -1 in the air-flow running through the plasma, which triggers the roll-up of the plasma surface by a large-scale vortex, providing the detail of flow field evolution from the shock propagation to the plasma deformation. A collective Thomson scattering and hybrid fs/ps pure rotational coherent anti-Stokes Raman scattering (CARS) were also performed to gain insight into the high-temperature plasma. An effective electron–ion recombination rate of 2 x 10 -12 cm 3 s -1 was measured at Δt = 0.5–10 µs, during a dynamic plasma expansion and compression. When the shock resides close to the plasma at Δt = 0.5–1 µs, the temperature distributions were found to follow the similarity law.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Quantum eigenvalue estimation via time series analysis

We present an efficient method for estimating the eigenvalues of a Hamiltonian H from the expectation values of the evolution operator for various times. For a given quantum state ρ, our method outputs a list of eigenvalue estimates and approximate probabilities. Each probability depends on the support of ρ in those eigenstates of H associated with eigenvalues within an arbitrarily small range. The complexity of our method is polynomial in the inverse of a given precision parameter ε, which is the gap between eigenvalue estimates. Unlike the well-known quantum phase estimation algorithm that uses the quantum Fourier transform, our method does not require large ancillary systems, large sequences of controlled operations, or preserving coherence between experiments, and is therefore more attractive for near-term applications. The output of our method can be used to estimate spectral properties of H and other expectation values efficiently, within additive error proportional to ε.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Unveiling the underlying interactions in Ta 2 NiSe 5 from photoinduced lifetime change

We present a generic procedure for quantifying the interplay of electronic and lattice degrees of freedom in photodoped insulators through a comparative analysis of theoretical many-body simulations and time- and angle-resolved photoemission spectroscopy (TR-ARPES) of the transient response of the candidate excitonic insulator Ta 2 NiSe 5 . Our analysis demonstrates that the electron-electron interactions dominate the electron-phonon ones. In particular, a detailed analysis of the TR-ARPES spectrum enables a clear separation of the dominant broadening (electronic lifetime) effects from the much smaller band-gap renormalization. Theoretical calculations show that the observed strong spectral broadening arises from the electronic scattering of the photoexcited particle-hole pairs and cannot be accounted for in a model in which electron-phonon interactions are dominant. The competing interactions were quantified using the scaling analysis in the weak fluence regime. We demonstrate that the magnitude of the weaker subdominant band-gap renormalization sensitively depends on the distance from the semiconductor/semimetal transition in the high-temperature state, which could explain the apparent contradictions between various TR-ARPES experiments. The analysis presented here indicates that electron-electron interactions play a vital role (albeit not the sole one) in stabilizing the insulating state, and establishes the comparison between lifetime and gap evolution as an important probe of correlated insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Universal Self-Similar Scaling of Spatial Wilson Loops Out of Equilibrium

Here we investigate strongly correlated non-Abelian plasmas out of equilibrium. Based on numerical simulations, we establish a self-similar scaling property for the time evolution of spatial Wilson loops that characterizes a universal state of matter far from equilibrium. Most remarkably, it exhibits a generalized area law which holds for a sufficiently large ratio of spatial area and fractional power of time. Performing calculations also for the perturbative regime at higher momenta, we are able to characterize the full nonthermal scaling properties of SU(2) and SU(3) symmetric plasmas from short to large distance scales in terms of two independent universal exponents and associated scaling functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantum Annealing and Thermalization: Insights from Integrability

Here we solve a model that has basic features that are desired for quantum annealing computations: entanglement in the ground state, controllable annealing speed, ground state energy separated by a gap during the whole evolution, and a programmable computational problem that is encoded by parameters of the Ising part of the spin Hamiltonian. Our solution enables exact nonperturbative characterization of final nonadiabatic excitations, including a scaling of their number with the annealing rate and the system size. Finally, we prove that quantum correlations can accelerate computations and, at the end of the annealing protocol, lead to the perfect Gibbs distribution of all microstates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Fast Frequency Response using Reinforcement Learning-Controlled Wind Turbines

To fulfill the auxiliary grid services such as load regulation, spin and non-spin reserve, and frequency support during emergencies, power system operators often require certain wind farms to operate in de-loaded modes. By leveraging the fast response capability of wind farms, the reserved power in deloaded modes can significantly enhance the stability and reliability of power grids. This paper presents a novel methodology that incorporates wind turbines into reinforcement learning-based solutions for frequency response. The proposed approach employs the state-of-the-art reinforcement learning algorithm, surrogategradient- based evolution strategy (GSES), for continuous control of the wind farm output. Our methodology is tested on a modified IEEE-39 bus system, and simulation outcomes demonstrate that the proposed approach can reliably support the frequency of the power system and prevent unnecessary load shedding.

Gao, Wei↗
DOE OSTI2018

Reconstruction of the time-dependent electronic wave packet arising from molecular autoionization

Autoionizing resonances are paradigmatic examples of two-path wave interferences between direct photoionization, which takes a few attoseconds, and ionization via quasi-bound states, which takes much longer. Time-resolving the evolution of these interferences has been a long-standing goal, achieved recently in the helium atom owing to progress in attosecond technologies. However, already for the hydrogen molecule, similar time imaging has remained beyond reach due to the complex interplay between fast nuclear and electronic motions. We show how vibrationally resolved photoelectron spectra of H2 allow one to reconstruct the associated subfemtosecond autoionization dynamics by using the ultrafast nuclear dynamics as an internal clock, thus forgoing ultrashort pulses. Our procedure should be general for autoionization dynamics in molecules containing light nuclei, which are ubiquitous in chemistry and biology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗