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All sources NASA NTRS DOE OSTI

DOE OSTI2020

PyCDFT: A Python package for constrained density functional theory

In this paper, we present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT is designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added to the Kohn–Sham Hamiltonian. Here, we demonstrate the use of PyCDFT by performing calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy by computing the electronic coupling between diabatic states for a set of organic molecules. We show that PyCDFT yields results in agreement with existing implementations and is a robust and flexible package for performing CDFT calculations. The program is available at https://dx.doi.org/10.5281/zenodo.3821097.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

On the development of constitutive relations for metallic powders

This article describes the development of elastic and plastic constitutive relations as functions of relative density for partially consolidated -100 mesh aluminum powder. First, measurements of yield stress as a function of stress state and relative density are described. Measurements of the plastic strain increments associated with yielding in unconstrained compression tests and elastic properties, both as functions of relative density, are also described. The experimental results are combined with the associated flow rule to show that the yield surface is asymmetric with respect to hydrostatic tension and compression. Second, it is shown that the yield stress results can be represented by a two-part (capped Drucker-Prager) yield surface. The consolidation yield surface moves along the hydrostatic stress axis during densification, while the shear yield surface approaches the Mises yield surface. For the Al powder used in the present investigation, superposition of shear stress on a hydrostatic stress state aids the densification process. However, the hydrostatic stress requirement was found to be reduced by only about 20 pct for relative densities below 0.98.

Watson, T. J.↗

NASA NTRS1994

Modeling of aircraft unsteady aerodynamic characteristics. Part 1: Postulated models

A short theoretical study of aircraft aerodynamic model equations with unsteady effects is presented. The aerodynamic forces and moments are expressed in terms of indicial functions or internal state variables. The first representation leads to aircraft integro-differential equations of motion; the second preserves the state-space form of the model equations. The formulations of unsteady aerodynamics is applied in two examples. The first example deals with a one-degree-of-freedom harmonic motion about one of the aircraft body axes. In the second example, the equations for longitudinal short-period motion are developed. In these examples, only linear aerodynamic terms are considered. The indicial functions are postulated as simple exponentials and the internal state variables are governed by linear, time-invariant, first-order differential equations. It is shown that both approaches to the modeling of unsteady aerodynamics lead to identical models.

Klein, Vladislav↗

DOE OSTI2022

Magnetic ground states of a model for M Nb 3 S 6 ( M = Co, Fe, Ni)

The transition-metal-intercalated dichalcogenide CoNb 3 S 6 is a triangular antiferromagnet (AFM) that has recently been shown to exhibit a large anomalous Hall effect (AHE) below the Neel temperature, even though the response to an external field is very small. This suggests that there is an interesting magnetic structure that interacts with the electronic structure to yield the AHE, as collinear AFMs cannot exhibit a nonzero AHE. We propose a model for magnetic transition-metal-intercalated dichalcogenides and examine its ground state as a function of interaction parameters. The model exhibits transitions between planar spin spirals, nonplanar spin spirals, and a particular noncoplanar so-called 3q state. Finally, this latter state must exhibit a nonzero AHE, while the spin spirals do not.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Circularity in polydiketoenamine thermoplastics via control over reactive chain conformation

Controlling the reactivity of bonds along polymer chains enables both functionalization and deconstruction with relevance to chemical recycling and circularity. Because the substrate is a macromolecule, however, understanding the effects of chain conformation on the reactivity of polymer bonds emerges as important yet underexplored. Here, we show how oxy-functionalization of chemically recyclable condensation polymers affects acidolysis to monomers through control over distortion and interaction energies in the rate-limiting transition states. Oxy-functionalization of polydiketoenamines at specific sites on either the amine or triketone monomer segments increased acidolysis rates by more than three orders of magnitude, opening the door to efficient deconstruction of linear chain architectures. These insights substantially broaden the scope of applications for polydiketoenamines in a circular manufacturing economy, including chemically recyclable adhesives for a diverse range of surfaces.

Science & Technology - Other Topics↗

NASA NTRS2009

Computer Code for Nanostructure Simulation

Due to their small size, nanostructures can have stress and thermal gradients that are larger than any macroscopic analogue. These gradients can lead to specific regions that are susceptible to failure via processes such as plastic deformation by dislocation emission, chemical debonding, and interfacial alloying. A program has been developed that rigorously simulates and predicts optoelectronic properties of nanostructures of virtually any geometrical complexity and material composition. It can be used in simulations of energy level structure, wave functions, density of states of spatially configured phonon-coupled electrons, excitons in quantum dots, quantum rings, quantum ring complexes, and more. The code can be used to calculate stress distributions and thermal transport properties for a variety of nanostructures and interfaces, transport and scattering at nanoscale interfaces and surfaces under various stress states, and alloy compositional gradients. The code allows users to perform modeling of charge transport processes through quantum-dot (QD) arrays as functions of inter-dot distance, array order versus disorder, QD orientation, shape, size, and chemical composition for applications in photovoltaics and physical properties of QD-based biochemical sensors. The code can be used to study the hot exciton formation/relation dynamics in arrays of QDs of different shapes and sizes at different temperatures. It also can be used to understand the relation among the deposition parameters and inherent stresses, strain deformation, heat flow, and failure of nanostructures.

Filikhin, Igor↗

NASA NTRS1972

Thermodynamic properties of oxygen and nitrogen III

The final equation for nitrogen was determined. In the work on the equation of state for nitrogen, coefficients were determined by constraining the critical point to selected critical point parameters. Comparisons of this equation with all the P-density-T data were made, as well as comparisons to all other thermodynamic data reported in the literature. The extrapolation of the equation of state was studied for vapor to higher temperatures and lower temperatures, and for the liquid surface to the saturated liquid and the fusion lines. A new vapor pressure equation was also determined which was constrained to the same critical temperature, pressure, and slope (dP/dT) as the equation of state. Work on the equation of state for oxygen included studies for improving the equation at the critical point. Comparisons of velocity of sound data for oxygen were also made between values calculated with a preliminary equation of state and experimental data. Functions for the calculation of the derived thermodynamic properties using the equation of state are given, together with the derivative and integral functions for the calculation of the thermodynamic properties using the equations of state. Summary tables of the thermodynamic properties of nitrogen and oxygen are also included to serve as a check for those preparing computer programs using the equations of state.

Stewart, R. B.↗

DOE OSTI2025

Operando APXPS for direct probing of Li ion battery LCO electrode/electrolyte interface chemistry during lithiation/delithiation

The real-time interface chemistry between the lithium cobalt oxide (LCO) working electrode and the LiClO 4 /propylene carbonate (PC) electrolyte is investigated during lithiation/delithiation using dip-and-pull ambient pressure photoelectron spectroscopy (APXPS). The APXPS results appear to exhibit the seldom discussed Co 2+ state in the LCO structure, where the operando measurements indicate electron transfer among Co 2+ , Co 3+ , and Co 4+ states. Specifically, the lithiation of LCO reduces the Co 4+ state to both Co 3+ and Co 2+ states, where, as a function of voltage, reduction to the Co 2+ state is initially more pronounced followed by Co 3+ formation. In addition, a delay in surface delithiation is observed during the reverse potential steps. This is discussed in terms of overpotential at the interface measurement position as a consequence of the dip-and-pull setup for this experiment. Finally, the shifts in the apparent binding energies of the spectral features corresponding to the electrolyte and LCO at their interface show that the electrochemical potentials at delithiation voltage steps are different from the lithiation steps at the same applied voltages. This further explains the non-responsive delithiation. The BE shift observed from the LCO surface is argued to be dominantly due to the semi-conductive nature of the sample. Overall, this article shows the importance of operando APXPS for probing non-equilibrium states in battery electrodes for understanding electron transfer in the reactions.

Liu, Qianhui [Uppsala Univ. (Sweden)] (ORCID:00000↗

DOE OSTI2021

Non-Gaussian photonic state engineering with the quantum frequency processor

Non-Gaussian quantum states of light are critical resources for optical quantum information processing, but methods to generate them efficiently remain challenging to implement. Here we introduce a generic approach for non-Gaussian state production from input states populating discrete frequency bins. Based on controllable unitary operations with a quantum frequency processor, followed by photon-number-resolved detection of ancilla modes, our method combines recent developments in both frequency-based quantum information and non-Gaussian state preparation. Leveraging and refining the K-function representation of quantum states in the coherent basis, we develop a theoretical model amenable to numerical optimization and, as specific examples, design quantum frequency processor circuits for the production of Schrödinger cat states, exploring the performance tradeoffs for several combinations of ancilla modes and circuit depth. Our scheme provides a valuable framework for producing complex quantum states in frequency bins, paving the way for single-spatial-mode, fiber-optic-compatible non-Gaussian resources.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Probing proton cross-shell excitations through the two-neutron removal from 38 Ca

Bound states of the neutron-deficient, near-dripline nucleus 36 Ca were populated in two-neutron removal from the ground state of 38 Ca, a direct reaction sensitive to the single-particle configurations and couplings of the removed neutrons in the projectile wave function. Final-state exclusive cross sections for the formation of 36 Ca and the corresponding longitudinal momentum distributions, both determined through the combination of particle and γ-ray spectroscopy, are compared to predictions combining eikonal reaction theory and shell-model two-nucleon amplitudes from the USDB, USDC, and ZBM2 effective interactions. The final-state cross-section ratio σ($2$$^{+}_{1}$) / σ (0 + ) shows particular sensitivity and is approximately reproduced only with the two-nucleon amplitudes from the ZBM2 effective interaction that includes proton cross-shell excitations into the pf shell. Characterizing the proton pf-shell occupancy locally and schematically, an increase of the sd – pf shell gap by 250 keV yields an improved description of this cross-section ratio and simultaneously enables a reproduction of the B(E2;$0$$^{+}_{1}$ → $2$$^{+}_{1}$) excitation strength of 36 Ca. Furthermore, this highlights an important aspect if a new shell-model effective interaction for the region was to be developed on the quest to model the neutron-deficient Ca isotopes and surrounding nuclei whose structure is impacted by proton cross-shell excitations.

20 ≤ A ≤ 38↗

NASA NTRS1983

Space Shuttle propulsion parameter estimation using optimal estimation techniques, volume 1

The mathematical developments and their computer program implementation for the Space Shuttle propulsion parameter estimation project are summarized. The estimation approach chosen is the extended Kalman filtering with a modified Bryson-Frazier smoother. Its use here is motivated by the objective of obtaining better estimates than those available from filtering and to eliminate the lag associated with filtering. The estimation technique uses as the dynamical process the six degree equations-of-motion resulting in twelve state vector elements. In addition to these are mass and solid propellant burn depth as the ""system'' state elements. The ""parameter'' state elements can include aerodynamic coefficient, inertia, center-of-gravity, atmospheric wind, etc. deviations from referenced values. Propulsion parameter state elements have been included not as options just discussed but as the main parameter states to be estimated. The mathematical developments were completed for all these parameters. Since the systems dynamics and measurement processes are non-linear functions of the states, the mathematical developments are taken up almost entirely by the linearization of these equations as required by the estimation algorithms.

Source record↗

NASA NTRS1997

Efficient High-Pressure State Equations

A method is presented for a relatively accurate, noniterative, computationally efficient calculation of high-pressure fluid-mixture equations of state, especially targeted to gas turbines and rocket engines. Pressures above I bar and temperatures above 100 K are addressed The method is based on curve fitting an effective reference state relative to departure functions formed using the Peng-Robinson cubic state equation Fit parameters for H2, O2, N2, propane, methane, n-heptane, and methanol are given.

Harstad, Kenneth G.↗

NASA NTRS2002

Differential Flatness and Cooperative Tracking in the Lorenz System

In this paper the control of the Lorenz system for both stabilization and tracking problems is studied via feedback linearization and differential flatness. By using the Rayleigh number as the control, only variable physically tunable, a barrier in the controllability of the system is incidentally imposed. This is reflected in the appearance of a singularity in the state transformation. Composite controllers that overcome this difficulty are designed and evaluated. The transition through the manifold defined by such a singularity is achieved by inducing a chaotic response within a boundary layer that contains it. Outside this region, a conventional feedback nonlinear control is applied. In this fashion, the authority of the control is enlarged to the whole. state space and the need for high control efforts is mitigated. In addition, the differential parametrization of the problem is used to track nonlinear functions of one state variable (single tracking) as well as several state variables (cooperative tracking). Control tasks that lead to integrable and non-integrable differential equations for the nominal flat output in steady-state are considered. In particular, a novel numerical strategy to deal with the non-integrable case is proposed. Numerical results validate very well the control design.

Crespo, Luis G.↗

NASA NTRS1993

Compton scattering and the gamma-ray power-law spectrum in Markarian 421

The nearest BL Lac object, Mrk 421, has a gamma-ray spectrum which is approximately flat in EF-sub E from E less than about 50 MeV to E greater than about 1 TeV. Inverse Compton scattering can explain this smooth spectrum, despite the structure in the Klein-Nishina cross section, if the injected electron distribution function is proportional to gamma exp -2, where gamma is the electron Lorentz factor. When this is the case, the structure imprinted on the steady state electron distribution function by the structure in the Klein-Nishina cross section is almost exactly compensated in the radiated spectrum. Because particle acceleration in strong shocks injects particles with this distribution function, this shape injection function is in fact quite plausible. Other blazars may be explained by the same model if the cutoff below TeV energies observed in other objects is due to pair production on the cosmological IR background, as suggested by Stecker et al. (1992).

Zdziarski, Andrzej A.↗

DOE OSTI2023

Holographic codes from hyperinvariant tensor networks

Holographic quantum-error correcting codes are models of bulk/boundary dualities such as the anti-de Sitter/conformal field theory (AdS/CFT) correspondence, where a higher-dimensional bulk geometry is associated with the code’s logical degrees of freedom. Previous discrete holographic codes based on tensor networks have reproduced the general code properties expected from continuum AdS/CFT, such as complementary recovery. However, the boundary states of such tensor networks typically do not exhibit the expected correlation functions of CFT boundary states. In this work, we show that a new class of exact holographic codes, extending the previously proposed hyperinvariant tensor networks into quantum codes, produce the correct boundary correlation functions. This approach yields a dictionary between logical states in the bulk and the critical renormalization group flow of boundary states. Furthermore, these codes exhibit a state-dependent breakdown of complementary recovery as expected from AdS/CFT under small quantum gravity corrections.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modifications in the charge trap landscape in Hf 0.5 Zr 0.5 O 2 as a function of oxygen vacancy concentration observed with photoemission electron microscopy

Oxygen vacancies in Hf x Zr (1-x) O 2 (HZO) both contribute to stabilization of the ferroelectric orthorhombic phase and promote leakage pathways that limit the endurance of devices based on the material. Here, for this reason, the defect states of oxygen vacancies were investigated using photoemission electron microscopy (PEEM) and photoluminescence spectroscopy (PL), as their concentration was varied via ex situ laser exposure. Following a controlled oxygen vacancy reduction via visible (2.54 eV) laser dosing of HZO, deep-ultraviolet (DUV, 5.82 eV) PEEM was used to spatially probe the resulting mid-gap defect states and work function. Work function was found to increase monotonically with the laser-induced reduction in oxygen vacancy concentration culminating in a total increase near 70 meV. The change implies a Fermi level shift toward the valence band as the total available electron-filled charge states are reduced with the removal of oxygen vacancies. A reduction in charge states is corroborated by the observed lessening of both photoemission and photoluminescence intensities after laser dosing. The deduced position of the Fermi level is within a band of near-conduction band defect states produced by oxygen vacancies that are linked to endurance limiting leakage currents. Together, these results directly identify the primary role of oxygen vacancies on the defect states in HZO while demonstrating that laser exposure can be used for their modification.

42 ENGINEERING↗

DOE OSTI2025

Reversible Modification of Rashba States in Topological Insulators at Room Temperature by Edge Functionalization

Quantum materials with novel spin textures from strong spin-orbit coupling (SOC) are essential components for a wide array of proposed spintronic devices. Topological insulators have a necessary strong SOC that imposes a unique spin texture on topological states and Rashba states that arise on the boundary, but there is no established methodology to control the spin texture reversibly. Here, it is demonstrated that functionalizing Bi 2 Se 3 films by altering the step-edge termination directly changes the strength of SOC and thereby modifies the Rashba strength of 1D edge states. Scanning tunneling microscopy/spectroscopy shows that these Rashba edge states arise and subsequently vanish through the Se functionalization and reduction process of the step edges. The observations are corroborated by density functional theory calculations, which show that a subtle chemical change of edge termination fundamentally alters the underlying electronic structure. Importantly, fully reversible and repeatable switching of Rashba edge states across multiple cycles at room temperature is experimentally demonstrated. The results imply Se functionalization as a practical method to control SOC and spin texture of quantum states in topological insulators.

Rashba edge states↗

DOE OSTI2020

Optimal Distribution System Voltage Regulation using State Estimation and DER Grid-Support Functions

Increasing solar energy penetrations may create challenges for distribution system operations because production variability can lead to large voltage deviations or protection system miscoordination. Instituting advanced management systems on distribution systems is one promising method for combating these challenges by intelligently controlling distribution assets to regulate voltage and ensure protection safety margins. While it is generally not the case today, greater deployment of power system sensors and interoperable distributed energy resources (DER)e.g., photovoltaic (PV) inverters, energy storage systems (ESS), electric vehicles (EVs)will enable situational awareness, control, and optimization of distribution systems. In this work, a control system was created which measures power system parameters to estimate the status of a feeder, forecasts the distribution state over a short-term horizon, and issues optimal set point commands to distribution-connected equipment to regulate voltage and protect the system. This two-year project integrated multiple research innovations into a management system designed to safely allow PV penetrations of 50% or greater. The integrated software was demonstrated through extensive real-time (RT) and power hardware-in-the-loop studies and a field demonstration on a live power system with a 684 kVA PV system.

24 POWER TRANSMISSION AND DISTRIBUTION↗