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Results for “phase stability modeling”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing stability, magnetic anisotropy, and coercivity of manganese aluminum: Machine learning, ab initio , and micromagnetic modeling

The binary manganese aluminum (MnAl) alloy with L⁢1 0 crystal structure is a promising rare earth (RE) element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable bulk form is extremely challenging. Here, in this study, an alternative method of stabilizing the material, a pathway for experimental synthesis and validation, is proposed and theoretically verified. This is done by partially substituting Mn and Al sites with Fe and Ni and identifying its enhanced phase stability, saturation magnetization density, magnetic anisotropy, and coercivity from density functional theory (DFT), machine learning (ML) crystal graph convolution neural network (CGCNN), and micro-magnetic modeling. When considering a fixed 50% Ni, the magnetic anisotropy increases with the increasing Fe content but decreases the formation energy. The calculated formation energies, elastic constants, and phonon frequencies demonstrate that the binary and quaternary compositions are stable. Most importantly, in 50% Fe and Ni-substituted-equiatomic phase, magnetic anisotropy constants and saturation magnetization density increase by 56% and 23% as compared to the MnAl. Further, the coercivity of the equiatomic phase predicted with micro-magnetic modeling is higher by 17% than the parent compound.

Bhandari, Churna [Ames National Laboratory, and Io↗
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 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

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 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 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 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 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↗
NASA NTRS2018

Picometer Differential Wavefront Metrology by Nonlinear Zernike Wavefront Sensing for LUVOIR

We propose the Nonlinear Zernike wavefront sensor (NLZWFS) for out-of-band differential wavefront sensing to augment primary mirror stability on LUVOIR and similar mission concepts during exoplanet coronagraphy. This new data analysis paradigm involving a full polychromatic scalar physical optics model for the phase-shifting Zernike wavefront sensor removes the linearity assumptions which would otherwise prevent accurate sensing. We show Monte-Carlo simulations of NLZWFS and focus-diverse phase retrieval to understand the exposure times necessary to achieve picometer-level stability in the telescope wavefront.

Redding, David C.↗
DOE OSTI2022

Equation of state and strength of diamond in high-pressure ramp loading

Diamond is used extensively as a component in high-energy-density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first-principles theoretical models of equilibrium multiphase EOS, no solid-solid phase changes have been detected, and no general-purpose EOS models match the measured ambient isotherm. We have performed density functional theory (DFT) calculations of the diamond phase to ~10 TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Grüneisen EOS. We also performed DFT calculations of the elastic moduli, and calibrated an algebraic elasticity model for use in simulations. We then estimated the flow stress of diamond by comparison with the stress-density relation measured experimentally in ramp-loading experiments. Furthermore, the resulting constitutive model allows us to place a constraint on the Taylor-Quinney factor (the fraction of plastic work converted to heat) from the observation that diamond does not melt on ramp compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

A numerical model for atomization-spray coupling in liquid rocket thrust chambers

The physical process of atomization is an important consideration in the stable operation of liquid rocket engines. Many spray combustion computational fluid dynamics (CFD) codes do not include an atomization sub-model but assume arbitrary drop size distributions, drop initial locations, and velocities. A method of coupling an atomization model with the spray model in a REFLEQS CFD code is presented. This method is based on a jet-embedding technique in which the equations governing the liquid jet core are solved separately using the surrounding gas phase conditions. The droplet initial conditions are calculated using a stability analysis appropriate for the atomization regime of liquid jet break-up. This novel coupling model is used to analyze the SSME fuel preburner single injector flow. Results of the diffusion flame characteristics in a single injection element will be presented. The effect of relative velocity, mixture ratio and droplet initial conditions will be shown. The predictions of present atomization model is compared with that of the widely used CICM correlation. The results are also compared with the predictions of volume-of-fluid method.

M. G. Giridharan↗
NASA NTRS2020

Improved Lunar Irradiance Model Using Multiyear MODIS Lunar Observations

The Moderate Resolution Imaging Spectroradiometer (MODIS) instruments on board the Terra and Aqua spacecrafts were launched on December 18, 1999, and May 4, 2002, respectively. One of the features of the MODIS instruments is the ability to perform observations of the lunar surface from its space view (SV) port. This event is scheduled approximately once a month via a spacecraft roll maneuver, which enables the lunar phase to be confined to within 1° for each instrument. The Moon is considered to be an extremely stable reference to monitor the long-term radiometric stability of the reflective solar bands (RSB). Each MODIS instrument can also view the Moon for about four months in a year without a roll maneuver. This is caused by the intrusion of the Moon in the SV. The lunar phase angles of these unscheduled lunar observations are distributed over a wide range varying from approximately 50° to 80° for Terra MODIS and from about -80° to -50° for Aqua MODIS, where the positive phase angle refers to a waning Moon, while the negative phase angle corresponds to a waxing Moon. Together, the scheduled and unscheduled lunar observations are used to monitor the long-term radiometric stability of the RSB. Of the several challenges involved in the modeling of the lunar optical properties, such as its absolute brightness, a number of optical and view geometry effects need to be considered. These effects are much easier to characterize for the scheduled observations due to confinement of the lunar phase angles compared to those for the unscheduled intrusions of the Moon in the SV. Nevertheless, it is still a challenge to remove the view geometry effect in the calibration coefficients derived from the scheduled lunar observations and even more challenging for the unscheduled lunar intrusions. In this work, the lunar absolute irradiance is modeled using known attributes and from the lunar observations by the two MODIS instruments from the time period between the years 2005 and 2012.

Calibration↗
NASA NTRS1993

Preliminary analysis of amplitude and phase fluctuations in the JAPE multiple tone data to distances of 500 meters

The JAPE short range data provide a good opportunity for studying phase and amplitude fluctuations of acoustic signals in the atmosphere over distances of several hundred meters. Several factors contribute to the usefulness of these data: extensive meteorological measurements were made, controlled sources were used, the data were recorded with a high dynamic range digital system that preserved phase information and a significant number of measurement points were obtained allowing both longitudinal and transverse studies. Further, Michigan Tech, in cooperation with the U.S. Army TARDEC, has developed phase tracking algorithms for studying vehicle acoustic signals. These techniques provide an excellent tool for analyzing the amplitude and phase fluctuations of the JAPE data. The results of studies such as those reported here have application at several levels: the mechanisms of signal amplitude and phase fluctuations in propagating acoustic signals are not well understood nor are the mathematical models highly developed, acoustic arrays depend strongly on signal coherence and signal amplitude stability in order to perform to their design specifications and active noise control implementation in regions considerably removed from the primary and secondary sources depends upon signal amplitude and phase stability. Work reported here is preliminary in nature but it does indicate the utility of the phase tracking and amplitude detection algorithms. The results obtained indicate that the phase fluctuations of the JAPE continuous multiple tone data (simultaneous transmission of 80, 200 and 500 Hz) are in general agreement with existing theories but the amplitude fluctuations are seen to be less well behaved and show less consistency.

Rogers, James↗
DOE OSTI2022

Role of interfaces on phase formation during severe plastic deformation

The role of interfaces on phase formation during severe plastic deformation (SPD) was investigated using molecular dynamics simulations. It is found that dilute solute additions that segregate to interphase boundaries, and strengthen them, can greatly extend the solubility limits of the bounding phases at steady state, providing a novel approach to processing nanocomposite alloys by SPD. Here, the results are rationalized in terms of a modified effective temperature model, whereby increasing the interface strength leads to higher effective temperatures and correspondingly to higher solubilities. Comparison of the segregation coefficient at the interphase boundary with solubilities in the bounding phases illustrates the effective temperature model is self-consistent and comprehensive. Past experimental studies on severe plastic deformation are found consistent with these observations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase Diagram of the Easy-Axis Triangular-Lattice 𝐽 1 −𝐽 2 Model

Our work studies the largely unexplored phase diagram of the S = 1/2 easy-axis triangular-lattice J 1 -J 2 model, motivated by recent interest in rare-earth and transition-metal compounds that exhibit strong quantum fluctuations and broad spin excitation continua—hallmarks of spin-liquid behavior. Combining density-matrix renormalization group simulations with analytical insights, we present a comprehensive study of the model that describes these materials. Our results provide compelling evidence for a robust spin-liquid phase stabilized between the exotic supersolid Y phase and the collinear stripe phase, remarkably persistent even in the presence of symmetry-breaking anisotropy. Additionally, we analyze the supersolid Y phase, offering a quantitative characterization of its order parameters and clarifying the surprising absence of a ferromagnetic moment; both features relevant to recent experiments on Ising-like triangular-lattice magnets. Altogether, our work provides the necessary framework and important theoretical guidance to the ongoing searches of the spin liquid and other exotic states in the rare-earth and transition-metal triangular-lattice compounds, as well as for advancing the understanding of anisotropic-exchange magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗