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DOE OSTI2022

Hubbard-corrected oxide formation enthalpies without adjustable parameters

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

transition metal oxides↗

DOE OSTI2015

Characterization of Oxygen Storage and Structural Properties of Oxygen-Loaded Hexagonal R MnO 3+δ ( R = Ho, Er, and Y)

Single-phase polycrystalline samples of stoichiometric RMnO3+delta (R = Er, Y, and Ho) were achieved in the hexagonal P6(3)cm structure through solid state reaction at, similar to 1300 degrees C. Thermogravimetric measurements in oxygen atmospheres demonstrated that samples with the larger Ho and Y show rapid and reversible incorporation of large amounts of excess oxygen (0.3 > delta> 0) at an unusually low temperature range of similar to 190-325 degrees C, indicating the industrial usefulness of RMnO3+delta materials for lower cost thermal swing adsorption processes for oxygen separation from air. Further increase of the excess oxygen intake to delta similar to 0.38 was achieved for all the investigated materials when annealed under high pressures of oxygen. The formation of three oxygen stable phases with 6 = 0, 0.28, and 0.38 was confirmed by thermogravimetric measurements, synchrotron X-rays, and neutron diffraction. In situ synchrotron diffraction proved the thermal stability of these single phases and the regions of their creation and coexistence, and demonstrated that the stability of the delta = 0.28 phase increases with the ionic size of the R ion. Structural modeling using neutron powder diffraction for oxygen excess phases describes the formation and details of a large R3c superstructure observed for HoMnO3.28 by tripling the c-axis of the original parent unit cell. Modeling of the RMnO3.38 (R = Y and Er) oxygen-loaded phase converged on a structural model consistent with the symmetry of Pca2(1).

Abughayada, C.↗

DOE OSTI2015

Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations

Free energy calculations for eight enol isomers of malonaldehyde (MA) and simulation of the ultraviolet (UV) absorption spectrum in both the gas phase and water (pH = 3, where the molecule exists in neutral undeprotonated form) show that in water the two s-trans nonchelated enol conformers of MA become thermodynamically more stable than the internally hydrogen-bonded (“chelated enol”) conformer (CE). The pure CE conformer in water has a slightly red-shifted UV spectrum with respect to that in the gas phase, but the blue-shifted spectrum observed in water at pH 3 is dominated by solvent-stabilized conformations that have negligible populations in the gas phase. Density functional calculations with the solvation model based on density (SMD) and an ensemble-averaged vertical excitation model explain the experimental observations in detail.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2019

Optimized Integration of Electric Vehicles in Low Voltage Distribution Grids

All over the world the reduction of greenhouse gas (GHG) emissions, especially in the transportation sector, becomes more and more important. Electric vehicles will be one of the key factors to mitigate GHG emissions due to their higher efficiency in contrast to internal combustion engine vehicles. On the other hand, uncoordinated charging will put more strain on electrical distribution grids and possible congestions in the grid become more likely. In this paper, we analyze the impact of uncoordinated charging, as well as optimization-based coordination strategies on the voltage stability and phase unbalances of a representative European semi-urban low voltage grid. Therefore, we model the low voltage grid as a three-phase system and take realistic arrival and departure times of the electric vehicle fleet into account. Subsequently, we compare different coordinated charging strategies with regard to their optimization objectives, e.g., cost reduction or GHG emissions reduction. Results show that possible congestion problems can be solved by coordinated charging. Additionally, depending on the objective, the costs can be reduced by more than 50% and the GHG emissions by around 40%.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1974

On the steady flow of gas from the nuclei of Seyfert galaxies

Heating of gas energy released during explosive events produces hot winds in Seyfert nuclei. Steady-state solutions indicate that supersonic velocities up to about 800 km per sec are obtainable. Lyman continuum radiation emitted by the wind ionizes and maintains temperature of cooler gas clouds seen in emission, and dominates energy losses during early stages of expansion. A study of stability of the thermal equilibrium state leads to a two-component model: a hot stable phase (the wind), in pressure equilibrium with a cooler stable phase (clouds). Extreme variations in cloud electron densities are a consequence of the steep decrease with radius of external pressure. Cloud dynamics are related to the radius of formation and internal parameters. Permitted lines of H are emitted by high-density clouds formed at the base of the wind, while forbidden lines arise in radially moving clouds, produced throughout the wind.

Wolfe, A. M.↗

NASA NTRS1976

Compensated control loops for a 30-cm ion thruster

The vaporizer dynamic control characteristics of a 30-cm diameter mercury ion thruster were determined by operating the thruster in an open loop steady state mode and then introducing a small sinusoidal signal on the main, cathode, or neutralizer vaporizer current and observing the response of the beam current, discharge voltage, and neutralizer keeper voltage, respectively. This was done over a range of frequencies and operating conditions. From these data, Bode plots for gain and phase were made and mathematical models were obtained. The Bode plots and mathematical models were analyzed for stability and appropriate compensation networks determined. The compensated control loops were incorporated into a power processor and operated with a thruster. The time responses of the compensated loops to changes in set points and recovery from arc conditions are presented.

Robson, R. R.↗

NASA NTRS1976

Compensated control loops for a 30-cm ion thruster

Robson, R. R.↗

DOE OSTI2014

Strain engineered barium strontium titanate for tunable thin film resonators

Piezoelectric properties of epitaxial (001) barium strontium titanate (BST) films are computed as functions of composition, misfit strain, and temperature using a non-linear thermodynamic model. Results show that through adjusting in-plane strains, a highly adaptive rhombohedral ferroelectric phase can be stabilized at room temperature with outstanding piezoelectric response exceeding those of lead based piezoceramics. Furthermore, by adjusting the composition and the in-plane misfit, an electrically tunable piezoelectric response can be obtained in the paraelectric state. These findings indicate that strain engineered BST films can be utilized in the development of electrically tunable and switchable surface and bulk acoustic wave resonators.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Crystallographic Stability of Metastable Phase Formed by Containerless Processing in REFeO3 (RE: Rare-Earth Element)

Undercooling a melt often facilitates a metastable phase to nucleate preferentially. Although the classical nucleation theory shows that the most critical factor for forming a metastable phase is the interface free energy, the crystallographic stability is also indispensable for the phase to be frozen at ambient temperature. In compound materials such as oxides, authors have suggested that the decisive factors for forming a critical nucleus are not only the free energy difference but also the difference of the entropy of fusion between stable and metastable phases. In the present study, using REFeO3 (RE: rare-earth element) as a model material, we investigate the formation of a metastable phase from undercooled melts with respect to the competitive nucleation and crystallographical stabilities of both phases.

Kuribayashi, Kazuhiko↗

DOE OSTI2017

Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1 0 and L1 2 orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in this alloy by combining density functional theory (DFT) calculations with effective Hamiltonian techniques: a cluster expansion with structural filters, and the configuration-dependent lattice deformation model. The phase separation tendency in Au-Fe persists even if the fcc-bcc decomposition is suppressed. The relative stability of disordered bcc and fcc phases observed in nanoparticles is reproduced, but the fully ordered L1 0 AuFe, L1 2 Au 3 Fe, and L1 2 AuFe 3 structures are unstable in DFT. But, a tendency to form concentration waves at the corresponding [001] ordering vector is revealed in nearly-random alloys in a certain range of concentrations. Furthermore, this incipient ordering requires enrichment by Fe relative to the equiatomic composition, which may occur in the core of a nanoparticle due to the segregation of Au to the surface. Effects of magnetism on the chemical ordering are also discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2018

On the structure of the drifton phase space and its relation to the Rayleigh–Kuo criterion of the zonal-flow stability

The phase space of driftons (drift-wave quanta) is studied within the generalized Hasegawa–Mima collisionless-plasma model in the presence of zonal flows. This phase space is made intricate by the corrections to the drifton ray equations that were recently proposed by Parker [J. Plasma Phys. 82, 595820602 (2016)] and Ruiz et al. [Phys. Plasmas 23, 122304 (2016)]. Contrary to the traditional geometrical-optics (GO) model of the drifton dynamics, it is found that driftons can not only be trapped or passing but also accumulate spatially while experiencing indefinite growth of their momenta. In particular, it is found that the Rayleigh–Kuo threshold known from geophysics corresponds to the regime when such “runaway” trajectories are the only ones possible. On one hand, this analysis helps to visualize the development of the zonostrophic instability, particularly its nonlinear stage, which is studied here both analytically and through wave-kinetic simulations. On the other hand, the GO theory predicts that zonal flows above the Rayleigh–Kuo threshold can only grow; hence, the deterioration of intense zonal flows cannot be captured within a GO model. In particular, this means that the so-called tertiary instability of intense zonal flows cannot be adequately described within the quasilinear wave kinetic equation, contrary to some previous studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Structural stability and electronic properties of low-index surfaces of SnS

Thin film photovoltaic cells are increasingly important for cost-effective solar energy harvesting. Layered SnS is a promising absorber material due to its high optical absorption in the visible and good doping characteristics. We use first-principles calculations based on density functional theory to study structures of low-index surfaces of SnS using stoichiometric and oxygen-containing structural models, in order to elucidate their possible effect on the efficiency of the photovoltaic device. We find that the surface energy is minimized for the surface with orientation parallel to the layer stacking direction. Compared to stoichiometric surfaces, the oxygen-containing surfaces exhibit fewer electronic states near the band gap. This reduction of near-gap surface states by oxygen should reduce recombination losses at grain boundaries and interfaces of the SnS absorber, and should be beneficial to the efficiency of the solar cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

PIP-II LLRF Master Oscillator and Precision Reference Line- Station Level Design and Testing

The PIP-II superconducting linac at Fermilab requires a highly stable RF Reference Line to maintain phase synchronization throughout the accelerator. Temperature-induced changes in the electrical length of long coaxial cables can introduce phase drift and measurement errors. The reference-line architecture mitigates these effects by phase averaging the forward and reflected RF signals, while a phase-locked loop anchors the system to the master oscillator. This work focuses on the characterization, validation, and mechanical integration of station-level RF assemblies using CAD modeling, vector network analyzer measurements, and spectrum analyzer testing. PID-controlled thermal plates will stabilize critical RF components and further reduce temperature-dependent phase and amplitude variations. These methods support repeatable, standardized designs that can be reliably integrated across the different reference-line stations.

Mosher, Alexander [U. Illinois, Chicago; Fermilab]↗

NASA NTRS2020

Aircraft System Identification from Multisine Inputs and Frequency Responses

A frequency-domain approach is described for estimating parameters, such as stability and control derivatives, in aircraft flight dynamic models from measured input and output data. The approach uses orthogonal phase-optimized multisines for moving the aircraft control effectors, Fourier analysis for computing multiple-input multiple-output frequency responses, and a maximum likelihood estimator called frequency response error (FRE) for determining values and uncertainties for the model parameters. The approach is demonstrated using flight test data for two subscale airplanes: the T-2 generic transport model and the X-56A aeroelastic demonstrator. Results and comparisons with the output-error method indicated that the approach produced accurate estimates of stability and control derivatives and their uncertainties from flight test data.

Grauer, Jared A.↗

DOE OSTI2017

A positive and entropy-satisfying finite volume scheme for the Baer–Nunziato model

We present a relaxation scheme for approximating the entropy dissipating weak solutions of the Baer–Nunziato two-phase flow model. This relaxation scheme is straightforwardly obtained as an extension of the relaxation scheme designed in for the isentropic Baer–Nunziato model and consequently inherits its main properties. To our knowledge, this is the only existing scheme for which the approximated phase fractions, phase densities and phase internal energies are proven to remain positive without any restrictive condition other than a classical fully computable CFL condition. For ideal gas and stiffened gas equations of state, real values of the phasic speeds of sound are also proven to be maintained by the numerical scheme. It is also the only scheme for which a discrete entropy inequality is proven, under a CFL condition derived from the natural sub-characteristic condition associated with the relaxation approximation. This last property, which ensures the non-linear stability of the numerical method, is satisfied for any admissible equation of state. We provide a numerical study for the convergence of the approximate solutions towards some exact Riemann solutions. The numerical simulations show that the relaxation scheme compares well with two of the most popular existing schemes available for the Baer–Nunziato model, namely Schwendeman–Wahle–Kapila's Godunov-type scheme and Tokareva–Toro's HLLC scheme . The relaxation scheme also shows a higher precision and a lower computational cost (for comparable accuracy) than a standard numerical scheme used in the nuclear industry, namely Rusanov's scheme. Finally, we assess the good behavior of the scheme when approximating vanishing phase solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

PIP-II LLRF Master Oscillator and Precision Reference Line - Station Level Design and Testing

The PIP-II superconducting linac at Fermilab requires a highly stable RF Reference Line to maintain phase syn- chronization throughout the accelerator. Temperature- induced changes in the electrical length of long coaxial cables can introduce phase drift and measurement errors. The reference-line architecture mitigates these effects by phase averaging the forward and reflected RF signals, while a phase-locked loop anchors the system to the mas- ter oscillator. This work focuses on the characterization, validation, and mechanical integration of station-level RF assemblies using CAD modeling, vector network analyzer measurements, and spectrum analyzer testing. PID-controlled thermal plates will stabilize critical RF components and further reduce temperature-dependent phase and amplitude variations. These methods sup- port repeatable, standardized designs that can be reliably integrated across the different reference-line stations.

Mosher, Alexander [U. Illinois, Chicago]↗

DOE OSTI2013

Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation

Thermodynamical stabilities of four conventional second phases as well as magnesium matrix in bioabsorbable magnesium alloys were investigated theoretically via computer calculation method. Model of individual phase and systems including phase and four water molecular (phase-4H{sub 2}O) were established to simulate the in vitro and in vivo environment. Local orbital density functional theory approach was applied to calculate the total energy for the individual phase and phase-4H{sub 2}O system. The results demonstrated that all the second phases possessed higher phase stability compared with magnesium matrix, but the phase stability was quite different for different types of second phases or second phase-4H{sub 2}O systems. Furthermore, a schematic process of inflammation reaction caused by magnesium alloy implants was proposed for the further evaluation on biocompatibility of different second phases.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Influence of nanoscale interfaces on the dynamic deformation and spall failure of Cu–Fe alloy microstructures

Additively manufactured immiscible Cu–Fe alloys can exhibit a distribution of nanoscale interfaces due to the distribution of nanoscale clusters in the equilibrium and metastable phases. Molecular dynamics simulations investigate the role of such interfaces on the phase stability and transformation behavior during shock compression, as well as the mechanisms of damage nucleation during spall failure. The model multiphase Cu–Fe systems studied here comprise a distribution of Fe clusters in an FCC Cu matrix, as well as Cu clusters in a BCC Fe matrix. The length scales of the nanoscale clusters determine the energetics of the interfaces that can result in FCC/BCC (equilibrium) or FCC/FCC (metastable) interfaces in the Cu system matrix, and BCC/FCC (equilibrium) or BCC/BCC (metastable) interfaces in the Fe matrix. The MD simulations demonstrate that nanoscale metastable interface microstructures can induce plastic deformation and also stabilize phases or suppress phase transformations in metastable phase clusters. In contrast, equilibrium interfaces can influence phase transformation thresholds and serve as additional void nucleation sites during failure.

36 MATERIALS SCIENCE↗