S-D interaction in transition metals.
S-D interaction in electronic band structure of transition metals represented by model Hamiltonian, treating copper band structure
RESONANCE EFFECT↗
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Results for “Transition Model”
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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Models of cometary emission in the 18-cm OH transitions - The predicted behavior of Comet Halley
The return of Halley's comet to the inner solar system in 1985-1986 presents an excellent opportunity to study the behavior of a bright comet, since observations may be planned ahead of time to yield the maximum scientific return. Observations of the OH radical in the 18-cm wavelength Alpha-doublet transitions can be expected to yield significant results to cometary science in a number of areas from the measurement of the production rate of OH parent molecules (water) to the elucidation of the kinematics in the coma. Therefore, models of the OH emission from the comae of comets are presented together with predictions of brightness and spectra of Halley's Comet during the current apparition as an aid to prospective observers. The desirability of certain observational programs, including monitoring, mapping, polarimetry, and occultation experiments, are also discussed.
Schloerb, F. P.↗
Neural network representations of multiphase Equations of State
Abstract Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general Equation of State model are adherence to the Laws of Thermodynamics, incorporation of phase transitions, and multiscale accuracy. Analytic models that adhere to all three are hard to develop and cumbersome to work with, often resulting in sacrificing one of these elements for the sake of efficiency. In this work, two deep-learning methods are proposed that provably satisfy the first and second conditions on a large-enough region of thermodynamic variable space. The first is based on learning the generating function (thermodynamic potential) while the second is based on structure-preserving, symplectic neural networks, respectively allowing modifications near or on phase transition regions. They can be used either “from scratch” to learn a full Equation of State, or in conjunction with a pre-existing consistent model, functioning as a modification that better adheres to experimental data. We formulate the theory and provide several computational examples to justify both approaches, highlighting their advantages and shortcomings.
Science & Technology - Other Topics↗
Mated aerodynamic characteristics investigation for the 0.04 scale model TE 1065 (Boeing 747-100) of the 747 CAM and the 0.0405 scale model (43-0) of the space shuttle orbiter in the NASA Langley V/STOL transition research wind tunnel (CA8), volume 1
Aerodynamic force data are presented in tables and graphs for the NASA Langley V/STOL Transition Research Wind Tunnel tests on a 0.04 scale model of the 747 with a 0.0405 scale Orbiter space shuttle. The investigation included the effects of flap setting, stabilizer angle, elevator angle, ground proximity, and Orbiter tailcone fairing. Data were obtained in the pitch plane only. The test was run at M = 0.15, with a dynamic pressure of 35 psf. Six static pressures were measured on each side of the 747 CAM nose to determine the effects of the Orbiter on the 747 airspeed and altitude indicators.
Source record↗
A matched filter method for ground-based sub-noise detection of terrestrial extrasolar planets in eclipsing binaries: application to CM Draconis
The photometric detection of extrasolar planets by transits in eclipsing binary systems can be significantly improved by cross-correlating the observational light curves with synthetic models of possible planetary transit features, essentially a matched filter approach. We demonstrate the utility and application of this transit detection algorithm for ground-based detections of terrestrial-sized (Earth-to-Neptune radii) extrasolar planets in the dwarf M-star eclipsing binary system CM Draconis. Preliminary photometric observational data of this system demonstrate that the observational noise is well characterized as white and Gaussian at the observational time steps required for precision photometric measurements. Depending on planet formation scenarios, terrestrial-sized planets may form quite close to this low-luminosity system. We demonstrate, for example, that planets as small as 1.4 Earth radii with periods on the order of a few months in the CM Draconis system could be detected at the 99.9% confidence level in less than a year using 1-m class telescopes from the ground. This result contradicts commonly held assumptions limiting present ground-based efforts to, at best, detections of gas giant planets after several years of observation. This method can be readily extended to a number of other larger star systems with the utilization of larger telescopes and longer observing times. Its extension to spacecraft observations should also allow the determination of the presence of terrestrial-sized planets in nearly 100 other known eclipsing binary systems.
NASA Discipline Number 52-10↗
Negative Stress Margins - Are They Real?
Advances in modeling and simulation, new finite element software, modeling engines and powerful computers are providing opportunities to interrogate designs in a very different manner and in a more detailed approach than ever before. Margins of safety are also often evaluated using local stresses for various design concepts and design parameters quickly once analysis models are defined and developed. This paper suggests that not all the negative margins of safety evaluated are real. The structural areas where negative margins are frequently encountered are often near stress concentrations, point loads and load discontinuities, near locations of stress singularities, in areas having large gradients but with insufficient mesh density, in areas with modeling issues and modeling errors, and in areas with connections and interfaces, in two-dimensional (2D) and three-dimensional (3D) transitions, bolts and bolt modeling, and boundary conditions. Now, more than ever, structural analysts need to examine and interrogate their analysis results and perform basic sanity checks to determine if these negative margins are real.
Raju, Ivatury S.↗
Negative stress margins – are they real?
Advances in modeling and simulation, new finite element software, modeling engines and powerful computers are providing opportunities to interrogate designs in a very different manner and in a more detailed approach than ever before. Margins of safety are also often evaluated using local stresses for various design concepts and design parameters quickly once analysis models are defined and developed. This paper suggests that not all the negative margins of safety evaluated are real. The structural areas where negative margins are frequently encountered are often near stress concentrations, point loads and load discontinuities, near locations of stress singularities, in areas having large gradients but with insufficient mesh density, in areas with modeling issues and modeling errors, and in areas with connections and interfaces, in two-dimensional (2D) and three-dimensional (3D) transitions, bolts and bolt modeling, and boundary conditions. Now, more than ever, structural analysts need to examine and interrogate their analysis results and perform basic sanity checks to determine if these negative margins are real.
Raju, Ivatury S.↗
Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
The Transition of NASA EOS Datasets to WFO Operations: A Model for Future Technology Transfer
The collocation of a National Weather Service (NWS) Forecast Office with atmospheric scientists from NASA/Marshall Space Flight Center (MSFC) in Huntsville, Alabama has afforded a unique opportunity for science sharing and technology transfer. Specifically, the NWS office in Huntsville has interacted closely with research scientists within the SPORT (Short-term Prediction and Research and Transition) Center at MSFC. One significant technology transfer that has reaped dividends is the transition of unique NASA EOS polar orbiting datasets into NWS field operations. NWS forecasters primarily rely on the AWIPS (Advanced Weather Information and Processing System) decision support system for their day to day forecast and warning decision making. Unfortunately, the transition of data from operational polar orbiters or low inclination orbiting satellites into AWIPS has been relatively slow due to a variety of reasons. The ability to integrate these high resolution NASA datasets into operations has yielded several benefits. The MODIS (MODerate-resolution Imaging Spectrometer ) instrument flying on the Aqua and Terra satellites provides a broad spectrum of multispectral observations at resolutions as fine as 250m. Forecasters routinely utilize these datasets to locate fine lines, boundaries, smoke plumes, locations of fog or haze fields, and other mesoscale features. In addition, these important datasets have been transitioned to other WFOs for a variety of local uses. For instance, WFO Great Falls Montana utilizes the MODIS snow cover product for hydrologic planning purposes while several coastal offices utilize the output from the MODIS and AMSR-E instruments to supplement observations in the data sparse regions of the Gulf of Mexico and western Atlantic. In the short term, these datasets have benefited local WFOs in a variety of ways. In the longer term, the process by which these unique datasets were successfully transitioned to operations will benefit the planning and implementation of products and datasets derived from both NPP and NPOESS. This presentation will provide a brief overview of current WFO usage of satellite data, the transition of datasets between SPORT and the N W S , and lessons learned for future transition efforts.
Darden, C.↗
Deep glassy state dynamic data challenge glass models: Elastic models
The idea of an “ideal” glass transition temperature has persisted at least since the work from Kauzmann when it was observed that the entropy of glass-forming liquids extrapolated to below that of the crystal, thus suggesting the need for a phase transition at a finite or non-zero absolute temperature. This thermodynamic paradox was also found to be related to the observations of a diverging of the extrapolated viscosity or relaxation times at a temperature near to this ideal glass transition. Recently, however, we have carried out experiments using both an ancient amber material and an ultra-stable amorphous fluoropolymer that challenge the ideas of the divergence of the viscosity or relaxation times at this ideal glass transition. In the present manuscript we have evaluated two theories of the glass transition that are based on ideas related to elasticity of the amorphous glass-forming material. We find that the models from both J. Dyre and his group and of K.S. Schweizer and his group not only show non-diverging behavior but are also in some agreement with the new data, though still showing somewhat slower dynamics than those observed in the experiments. The work shows that the data are good enough to distinguish between theories and it is suggested that other mechanisms may be needed to fully describe the non-diverging responses of the ultra-stable glasses.
36 MATERIALS SCIENCE↗
Computational study of transition front on a swept wing leading-edge model
The e(N) method is employed with Navier-Stokes calculations to study 3D supersonic boundary layers at the leading-edge region of swept wings with attention given to the conditions for linear stability. Mean-flow profiles are computed as solutions to the Navier-Stokes equations, and the e(N) method is used to identify the onset of the transition. Specific treatment is given to the identification of parameters which affect the transition such as free-stream Reynolds number, wall cooling, and boundary-layer suction levels. The boundary layer can be stabilized to below N=10 levels in all locations by utilizing distributed suction, and enhanced stabilization can also be achieved by employing wall cooling and reduced free-stream Reynolds numbers. This study presents key calculations for corresponding experimental investigations by shedding light on requirements for test conditions and measurement requirements.
Iyer, Venkit↗
Prismatic-to-basal plastic slip transition in zirconium
Here, we model three-dimensional dislocation ensembles in Zr pillars using newly developed mobility laws for dislocations on prismatic and basal planes. The effects of the loading orientation and temperature on the micro-scale mechanical response of single crystals are systematically explored. Easy dislocation glide is observed on prismatic planes, while hard glide occurs on basal planes. By selection of sample temperature and loading orientation, we show that the transition from prismatic to basal glide of dislocation ensembles can be controlled. We also show that the presence of dislocation cross-slip strongly promotes prismatic glide as a result of prismatic/basal cross-slip energy asymmetry. Cross-slip does not alter the occurrence of plastic slip transition but only induces a shift towards higher temperatures. The preponderance of plastic slip on basal or prismatic planes is found to be mediated by a transitional dislocation, which is composed of glissile segments on parallel prismatic planes connected by glissile super-jogs on basal planes. These findings provide a mechanistic understanding of experiments and highlight the significance of transitional prismatic-basal dislocations on the macroscopic characteristics of plasticity in HCP crystals.
36 MATERIALS SCIENCE↗
Charge singlets and orbital-selective charge density wave transitions
The possibility of “orbitally selective Mott transitions” within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion U 1 is insulating and another orbital, to which it is hybridized, with small U –1 , is metallic, is a problem of long-standing debate and investigation. In this paper we study an analogous phenomenon, the coexistence of metallic and insulating bands in a system of orbitals with different electron-phonon coupling. To this end, we examine two variants of the bilayer Holstein model: a uniform bilayer and a “Holstein-metal interface” where the electron-phonon coupling, λ, is zero in the “metallic” layer. In the uniform bilayer Holstein model, charge density wave (CDW) order dominates at small interlayer hybridization t 3 , but decreases and eventually vanishes as t 3 grows, providing a charge analog of singlet (spin liquid) physics. In the interface case, we show that CDW order penetrates into the metal layer and forms long-range CDW order at an intermediate ratio of inter- to intralayer hopping strengths, 1.4 ≲ t 3 /t ≲ 3.4. Furthermore, this is consistent with the occurrence of an “orbitally selective CDW” regime at weak t3 in which the layer with λ 1 ≠ 0 exhibits long-range charge order, but the “metallic layer” with λ –1 = 0, to which it is hybridized, does not.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A Comparison of Interface Growth Models Applied to Rayleigh–Taylor and Richtmyer–Meshkov Instabilities
Sophisticated numerical models that contain fluid interfaces rely upon interface evolution models to approximate the transition to turbulence near interfaces, in the presence of Rayleigh–Taylor (RTI) or Richtmyer–Meshkov (RMI) instability. Semi-analytical models have been developed in recent decades to predict the interface growth from an initial state into the nonlinear regime. Two of these models are considered in this study. They are the Goncharov and the z-models. Both of these interface models have strengths and weaknesses, which are examined here. Both of them have been implemented in the xRAGE compressible flow solver, which models fluid interfaces. The flow solver provides the fluids acceleration as a body force to the interface model. The purpose of such interface model is to evolve the early times of interface position as a subgrid model within a compressible flow simulation in order to then initialize a turbulence model. In this work, the interface models are assessed and compared for their evolution of RTI and RMI. The z-model performed better than the Goncharov model for all cases that were explored.
42 ENGINEERING↗
Review—Effects of Solution and Alloy Composition on Critical Crevice Temperature
Critical temperature for localized corrosion can be a good design parameter because localized corrosion is not likely to occur below that temperature. The critical temperature depends on alloy composition, microstructure, and environment chemistry (including its redox potential). This paper reviews the literature on critical temperature for localized corrosion, expressed either as Critical Pitting Temperature (CPT) or Critical Crevice Temperature (CCT). A history of various testing methods is presented. Different approaches for modeling the temperature of transition to active pit growth are reviewed, including probabilistic aspects of critical temperature. A semi-empirical, electrolyte-based, model is described that can be useful in predicting CCT in service environments that differ from standard laboratory test environments. The model predictions are compared to experimental data for various alloys. The effect of solvent on CCT/CPT is described briefly and future avenues of research are recommended.
02 PETROLEUM↗
FY24 Mole Development Updates and SAM-Mole Coupling for MSR Species Transport Applications
In this report, a new coupling strategy linking Mole to SAM is demonstrated where SAM is used to drive the solution and Mole is used primarily as a library for mass transport coefficient models. Groundwork is laid to transition Mole into a harbor for various mass transfer coefficient models, which generally take the form of scalar, auxiliary Multiphysics Object-Oriented Simulation Environment (MOOSE) kernels. It is envisioned that these models will be agnostic to the spatial discretization scheme and can be used across the MOOSE ecosystem, providing a centralized library for certain mass transfer coefficients to MOOSE codes that must account for liquid-to-vapor and vapor-to-liquid mass transport phenomena for both high-volatility and low-volatility species.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Enhancement of phase change material hysteresis model: A case study of modeling building envelope in EnergyPlus
Nowadays, buildings are expected to offer demand side services to the power grid to enhance the electrical load flexibility, which leads to the concepts of grid-interactive efficient buildings (GEBs). Phase change material (PCM)-based thermal energy storage has seen increasing attention in recent years for peak load shifting of grid-interactive efficient buildings (GEBs). Numerical models are critical tools for design and evaluation of PCM-integrated systems. Most industrial-grade PCMs are reported to melt/freeze over a temperature range instead of at a unique temperature. Such thermal hysteresis effect significantly affects the reliability of simulation results because not only the heat transfer process depends on melting and freezing temperatures, the PCM thermal properties change significantly during the phase change process as well. This study is aimed to develop a model for the PCMs used in the building envelope with the capability to accurately simulate hysteretic behaviors. Further, this model is based on a two-phase assumption and is implemented in a whole building energy performance simulation program (i.e., EnergyPlus). A comparison between numerical results and experimental data shows that during a complete phase transition, the two-phase model could achieve a good agreement with the experimental data. During a partial phase transition, the two-phase model could lead to significant improvements compared to other alternative PCM models, including the existing PCM model in EnergyPlus. Last, whole building simulations were performed to study this model's performance regarding heating/cooling loads and zone mean air temperature of a given building. The results show that the difference in hourly heating/cooling loads introduced by the models was less than 1% in design conditions, while significant changes were observed in both hourly heating/cooling loads and zone mean air temperature when the PCM envelope underwent partial phase transition processes.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Boundary layer receptivity and control
Receptivity processes initiate natural instabilities in a boundary layer. The instabilities grow and eventually break down to turbulence. Consequently, receptivity questions are a critical element of the analysis of the transition process. Success in modeling the physics of receptivity processes thus has a direct bearing on technological issues of drag reduction. The means by which transitional flows can be controlled is also a major concern: questions of control are tied inevitably to those of receptivity. Adjoint systems provide a highly effective mathematical method for approaching many of the questions associated with both receptivity and control. The long term objective is to develop adjoint methods to handle increasingly complex receptivity questions, and to find systematic procedures for deducing effective control strategies. The most elementary receptivity problem is that in which a parallel boundary layer is forced by time-harmonic sources of various types. The characteristics of the response to such forcing form the building blocks for more complex receptivity mechanisms. The first objective of this year's research effort was to investigate how a parallel Blasius boundary layer responds to general direct forcing. Acoustic disturbances in the freestream can be scattered by flow non-uniformities to produce Tollmien-Schlichting waves. For example, scattering by surface roughness is known to provide an efficient receptivity path. The present effort is directed towards finding a solution by a simple adjoint analysis, because adjoint methods can be extended to more complex problems. In practice, flows are non-parallel and often three-dimensional. Compressibility may also be significant in some cases. Recent developments in the use of Parabolized Stability Equations (PSE) offer a promising possibility. By formulating and solving a set of adjoint parabolized equations, a method for mapping the efficiency with which external forcing excites the three-dimensional motions of a non-parallel boundary layer was developed. The method makes use of the same computationally efficient formulation that makes the PSE currently so appealing. In the area of flow control, adjoint systems offer a powerful insight into the effect of control forces. One of the simplest control strategies for boundary layers involves the application of localized mean wall suction.
Hill, D. C.↗