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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Influence Diagram Use With Respect to Technology Planning and Investment

Influence diagrams are relatively simple, but powerful, tools for assessing the impact of choices or resource allocations on goals or requirements. They are very general and can be used on a wide range of problems. They can be used for any problem that has defined goals, a set of factors that influence the goals or the other factors, and a set of inputs. Influence diagrams show the relationship among a set of results and the attributes that influence them and the inputs that influence the attributes. If the results are goals or requirements of a program, then the influence diagram can be used to examine how the requirements are affected by changes to technology investment. This paper uses an example to show how to construct and interpret influence diagrams, how to assign weights to the inputs and attributes, how to assign weights to the transfer functions (influences), and how to calculate the resulting influences of the inputs on the results. A study is also presented as an example of how using influence diagrams can help in technology planning and investment. The Space Propulsion Synergy Team (SPST) used this technique to examine the impact of R&D spending on the Life Cycle Cost (LCC) of a space transportation system. The question addressed was the effect on the recurring and the non-recurring portions of LCC of the proportion of R&D resources spent to impact technology objectives versus the proportion spent to impact operational dependability objectives. The goals, attributes, and the inputs were established. All of the linkages (influences) were determined. The weighting of each of the attributes and each of the linkages was determined. Finally the inputs were varied and the impacts on the LCC determined and are presented. The paper discusses how each of these was accomplished both for credibility and as an example for future studies using influence diagrams for technology planning and investment planning.

Levack, Daniel J. H.↗
NASA NTRS2013

Development of a Phasor Diagram Creator to Visualize the Piston and Displacer Forces in an Advanced Stirling Convertor

The steady state, nearly sinusoidal behavior of the components in a Free Piston Stirling Engine allows for visualization of the forces in the system using phasor diagrams. Based on Newton's second law, F=ma, any phasor diagrams modeling a given component in a system should close if all of the acting forces have been considered. Since the Advanced Stirling Radioisotope Generator (ASRG), currently being developed for future NASA deep space missions, is made up of such nearly sinusoidally oscillating components, its phasor diagrams would also be expected to close. A graphical user interface (GUI) has been written in MATLAB by taking user input data, passing it to Sage, a 1-D thermodynamic modeling program used to model the Stirling convertor, running Sage and then automatically plotting the phasor diagrams. Using this software tool, the effect of varying different Sage inputs on the phasor diagrams was determined. The parameters varied were piston amplitude, hot end temperature, cold end temperature, operating frequency, and displacer spring constant. By using these phasor diagrams, better insight can be gained as to why the convertor operates the way that it does.

Saha, Dipanjan↗
NASA NTRS2013

Development of a Phasor Diagram Creator to Visualize the Piston and Displacer Forces in an Advanced Stirling Convertor

The steady-state, nearly sinusoidal behavior of the components in a free-piston Stirling engine allows for visualization of the forces in the system using phasor diagrams. Based on Newton's second law, F = ma, any phasor diagrams modeling a given component in a system should close if all of the acting forces have been considered. Since the Advanced Stirling Radioisotope Generator (ASRG), currently being developed for future NASA deep space missions, is made up of such nearly sinusoidally oscillating components, its phasor diagrams would also be expected to close. A graphical user interface (GUI) has been written in MATLAB (MathWorks), which takes user input data, passes it to Sage (Gedeon Associates), a one-dimensional thermodynamic modeling program used to model the Stirling convertor, runs Sage, and then automatically plots the phasor diagrams. Using this software tool, the effect of varying different Sage inputs on the phasor diagrams was determined. The parameters varied were piston amplitude, hot-end temperature, cold-end temperature, operating frequency, and displacer spring constant. These phasor diagrams offer useful insight into convertor operation and performance.

Saha, Dipanjan↗
DOE OSTI2021

Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles

A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the Rayleigh–Schrödinger perturbation theory are derived for the grand potential, chemical potential, internal energy, and entropy in the grand canonical ensemble and for the Helmholtz energy, internal energy, and entropy in the canonical ensemble, leading to their sum-over-states analytical formulas at any arbitrary order. For the grand canonical ensemble, these sum-over-states formulas are systematically transformed to sum-over-orbitals reduced analytical formulas by the quantum-field-theoretical techniques of normal-ordered second quantization and Feynman diagrams extended to finite temperature. It is found that the perturbation corrections to energies entering the recursions have to be treated as a nondiagonal matrix, whose off-diagonal elements are generally nonzero within a subspace spanned by degenerate Slater determinants. They give rise to a unique set of linked diagrams—renormalization diagrams—whose resolvent lines are displaced upward, which are distinct from the well-known anomalous diagrams of which one or more resolvent lines are erased. A linked-diagram theorem is introduced that proves the size-consistency of the finite-temperature many-body perturbation theory at any order. General-order algorithms implementing the recursions establish the convergence of the perturbation series toward the finite-temperature full-configuration-interaction limit unless the series diverges. As a result, the normal-ordered Hamiltonian at finite temperature sheds light on the relationship between the finite-temperature Hartree–Fock and first-order many-body perturbation theories.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Systematic Calculation of Pu Pourbaix Diagrams: Modelling Support for the LANL ACRSP Team

The report enclosed entitled “Systematic Calculation of Pu Pourbaix Diagrams: Modelling Support of the LANL ACRSP Team” was prepared by Amphos21 under contract to the Los Alamos National Laboratory Actinide Chemistry and Repository Science Program (ACRSP) team to support an enhanced understanding of the actinide and brine chemistry in the Waste Isolation Pilot Plant (WIPP) transuranic repository. In this report, the ThermoChimie chemistry model and database, with some slight modifications, were used to calculate Pourbaix diagrams to investigate the effects of ionic strength, organic complexation, and metal competition on the predominance diagrams for aqueous and solid plutonium species under the anoxic and reducing conditions expected in the repository. These diagrams were connected to iron chemistry phase diagrams since this iron chemistry is expected to define and control redox properties in the WIPP repository concept.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Application of Eh-pH Diagrams on Acid Leaching Systems for the Recovery of REEs from Bastnaesite, Monazite and Xenotime

Bastnaesite, monazite and xenotime are rare earth minerals (REMs) that are typical sources for rare earth elements (REEs). To advance the understanding of their leaching and precipitation behavior in different hydrometallurgical processes, Eh-pH diagrams were constructed and modified using the HSC 9.9 software. The aqueous stability of rare earth elements in H 2 O and acid leaching systems, i.e., the REE-Ligands-H 2 O systems, were depicted and studied based on the Eh-pH diagrams. This study considers the most relevant lixiviants, their resulting equilibrium states and the importance in the hydrometallurgical recovery of rare earth elements (REMs). A literature review was performed summarizing relevant Eh-pH diagrams and associated thermodynamic data. Shifting stability regions for REEs were discovered with additions of acid ligands and a narrow stability region for soluble REE-(SO 4 /Cl/NO 3 ) complexes under highly acidic conditions. As such, the recovery of REEs can be enhanced by adjusting pH and Eh values. In addition, the Eh-pH diagrams of the major contaminants (i.e., Fe, Ca and Al) in leaching systems were studied. The resulting Eh-pH diagrams provide possible insights into potential passivation on the particle surfaces due to the formation of an insoluble product layer.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning the metastable phase diagram of covalently bonded carbon

Abstract Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, which may exhibit desirable properties. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases to construct “metastable” phase diagrams for materials far-from-equilibrium. Using carbon as a prototypical system, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to far-from-equilibrium (400 meV/atom). We incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. In particular, we identify the previously ambiguous structure of n -diamond as a cubic-analog of diaphite-like lonsdaelite phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram

Pourbaix diagrams show solid–aqueous phase stability as a function of pH and redox potential and can be a valuable tool to guide the hydrothermal synthesis of transition metal oxides. However, the Pourbaix diagram is based on thermodynamics, and nucleation kinetics are not readily apparent in this framework. Here, we conduct a combined experimental and theoretical study to measure the onset of MnO 2 precipitation from an MnO 4 - (aq) solution at various pH conditions, which we then compare against Pourbaix diagram phase boundaries. Using a combination of in situ X-ray absorption spectroscopy and X-ray wide-angle scattering, we directly observe the transformation kinetics from the tetrahedral MnO 4 - (aq) ion to octahedrally coordinated Mn pre-nuclei, as well as its initiation into crystalline δ'-MnO 2 at various pH. The kinetics of octahedral-Mn precursor availability is observed to govern induction times of crystalline MnO 2 nucleation, which results in a metastable zone width in the Mn–H 2 O Pourbaix diagram. These results suggest that synthesis conditions often need to be prepared far beyond the phase boundaries in a Pourbaix diagram to initiate crystallization within a reasonable timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Measurement of stability diagrams in the IOTA ring at Fermilab

Nonlinear focusing elements can enhance the stability of particle beams in high-energy colliders through Landau Damping, by means of the tune spread which is introduced. Here we discuss an experiment at Fermilab's Integrable Optics Test Accelerator (IOTA) which investigates the influence of nonlinear focusing elements, such as octupoles, on the beam’s transverse stability. In this experiment, we employ an anti-damper, an active transverse feedback system, as a controlled mechanism to induce coherent beam instability. By utilizing the anti-damper we can examine the impact of a nonlinear focusing element on the beam's transverse stability. The stability diagram, a tool used to determine the system's stability, is measured using a recently demonstrated method at the LHC. The experiment at IOTA adds insight towards this stability diagram measurement method by supplying a reduced machine impedance to investigate the machine impedance’s effect on the stability diagram, as well as by aiming to map out the full stability diagram by using a large phase range of the anti-damper. From this experiment in IOTA, we present the first results of stability diagram analysis with varying octupole currents.

43 PARTICLE ACCELERATORS↗
NASA NTRS1987

Algorithmic phase diagrams

Algorithmic phase diagrams are a neat and compact representation of the results of comparing the execution time of several algorithms for the solution of the same problem. As an example, the recent results are shown of Gannon and Van Rosendale on the solution of multiple tridiagonal systems of equations in the form of such diagrams. The act of preparing these diagrams has revealed an unexpectedly complex relationship between the best algorithm and the number and size of the tridiagonal systems, which was not evident from the algebraic formulae in the original paper. Even so, for a particular computer, one diagram suffices to predict the best algorithm for all problems that are likely to be encountered the prediction being read directly from the diagram without complex calculation.

Hockney, Roger↗
NASA NTRS1991

Calculation of Gallium-metal-Arsenic phase diagrams

Electrical contacts and metallization to GaAs solar cells must survive at high temperatures for several minutes under specific mission scenarios. The determination of which metallizations or alloy systems that are able to withstand extreme thermal excursions with minimum degradation to solar cell performance can be predicted by properly calculated temperature constitution phase diagrams. A method for calculating a ternary diagram and its three constituent binary phase diagrams is briefly outlined and ternary phase diagrams for three Ga-As-X alloy systems are presented. Free energy functions of the liquid and solid phase are approximated by the regular solution theory. Phase diagrams calculated using this method are presented for the Ga-As-Ge and Ga-As-Ag systems.

Scofield, J. D.↗
NASA NTRS1996

Generating Voronoi Diagrams for Curved Shapes with Divide-and-Conquer

Voronoi diagrams have been used in many practical applications including solid modeling, Numerical Control machining, Finite Element mesh generation, etc. Investigating the properties of these diagrams is an active research topic with many fruitful results. Computational techniques for Voronoi diagrams, however, have been concentrated on low order elements, for points, lines, polygons, quadratic curves and surfaces. This paper presents a divide-and-conquer scheme computing the diagrams for planar shapes bounded by closed curves commonly encountered in Computer Aided Design. These curves include analytical curves and splines. The algorithm first divides the boundary curve into sections, delimited by curve points with the minimal curvatures. Bisector branches for these sections are then generated and merged recursively to obtain the final diagram. A detailed example in the paper shows the steps of the generation and merging of the bisectors. A simple analysis of the complexity of the algorithm is also presented.

Chou, Jin J.↗
NASA NTRS2010

The Peculiar Solar Minimum 23/24 Revealed by the Microwave Butterfly Diagram

The diminished polar magnetic field strength during the minimum between cycles 23 and 24 is also reflected in the thermal radio emission originating from the polar chromosphere. During solar minima, the polar corona has extended coronal holes containing intense unipolar flux. In microwave images, the coronal holes appear bright, with a brightness enhancement of 500 to 2000 K with respect to the quiet Sun. The brightness enhancement corresponds to the upper chromosphere, where the plasma temperature is approx.10000 K. We constructed a microwave butterfly diagram using the synoptic images obtained by the Nobeyama radioheliograph (NoRH) showing the evolution of the polar and low latitude brightness temperature. While the polar brightness reveals the chromospheric conditions, the low latitude brightness is attributed to active regions in the corona. When we compared the microwave butterfly diagram with the magnetic butterfly diagram, we found a good correlation between the microwave brightness enhancement and the polar field strength. The microwave butterfly diagram covers part of solar cycle 22, whole of cycle 23, and part of cycle 24, thus enabling comparison between the cycle 23/24 and cycle 22/23 minima. The microwave brightness during the cycle 23/24 minimum was found to be lower than that during the cycle 22/23 minimum by approx.250 K. The reduced brightness temperature is consistent with the reduced polar field strength during the cycle 23/24 minimum seen in the magnetic butterfly diagram. We suggest that the microwave brightness at the solar poles is a good indicator of the speed of the solar wind sampled by Ulysses at high latitudes..

Gopalswamy, Natchimuthuk↗
NASA NTRS2010

Combined Load Diagram for a Wind Tunnel Strain-Gage Balance

Combined Load Diagrams for Direct-Read, Force, and Moment Balances are discussed in great detail in the paper. The diagrams, if compared with a corresponding combined load plot of a balance calibration data set, may be used to visualize and interpret basic relationships between the applied balance calibration loads and the load components at the forward and aft gage of a strain-age balance. Lines of constant total force and moment are identified in the diagrams. In addition, the lines of pure force and pure moment are highlighted. Finally, lines of constant moment arm are depicted. It is also demonstrated that each quadrant of a Combined Load Diagram has specific regions where the applied total calibration force is at, between, or outside of the balance gage locations. Data from the manual calibration of a Force Balance is used to illustrate the application of a Combined Load Diagram to a realistic data set.

Ulbrich, N.↗
NASA NTRSDate not supplied

Comparison of Ring Diagrams Based on the Doppler Shifts of Synthetic Data Obtained with Bisector Method and SDO/HMI Pipeline

Ring diagrams are cross-sections of three-dimensional spatiotemporal power spectra of solar oscillations. The rings reveal information about sub-surface flows and represent an important tool for helioseismology. Ring diagrams can be constructed using Doppler velocity or intensity maps of spectral lines. How the velocities are computed is an important factor for accuracy of information we can retrieve on subsurface flows. In our work, the ring diagrams are generated from Doppler shift data of synthesized Fe I 6173 Å line. We compare ring diagrams computed by two methods–HMI line-of-sight pipeline and the bisector of Fe line. Fe I line is synthesized for StellarBox 3D Radiative hydrodynamic simulations under LTE assumption. We aim to answer the following questions: 1.How do power spectra obtained from velocities computed with the HMI pipeline and bisector of the Fe I 6173Å compare? 2.How do the power spectral density retrieved with each method vary with heliocentric angle? 3.What is the effect of changing resolution on the power spectral density in ring diagrams obtained with the two methods?

SMD↗
DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗
DOE OSTI2022

First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different temperatures was accurately predicted by means of cluster expansions that were fitted from first principles calculations. The vibrational entropic contribution of each configuration was determined from the bond length vs. bond stiffness relationships for each type of bond and the Gibbs free energy of the different phases was obtained as a function of temperature from Monte Carlo simulations. The predicted phase diagram was in excellent agreement with the currently accepted experimental one in terms of the stable (AlLi, Al 2 Li 3 , AlLi 2 , Al 4 Li 9 ) and metastable (Al 3 Li) phases, of the phase boundaries between them and of the maximum stability temperature of line compounds. In addition, it provided accurate information about the gap between Al 3 Li and AlLi solvus lines. Finally, the influence of the vibrational entropy on the correct prediction of the phase diagram is discussed. Overall, the methodology shows that accurate phase diagrams of alloys of technological interest can be predicted from first principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Smoothing Lexis diagrams using kernel functions: A contemporary approach

Lexis diagrams are rectangular arrays of event rates indexed by age and period. Analysis of Lexis diagrams is a cornerstone of cancer surveillance research. Typically, population-based descriptive studies analyze multiple Lexis diagrams defined by sex, tumor characteristics, race/ethnicity, geographic region, etc. Inevitably the amount of information per Lexis diminishes with increasing stratification. Several methods have been proposed to smooth observed Lexis diagrams up front to clarify salient patterns and improve summary estimates of averages, gradients, and trends. In this article, we develop a novel bivariate kernel-based smoother that incorporates two key innovations. First, for any given kernel, we calculate its singular values decomposition, and select an optimal truncation point—the number of leading singular vectors to retain—based on the bias-corrected Akaike information criterion. Second, we model-average over a panel of candidate kernels with diverse shapes and bandwidths. The truncated model averaging approach is fast, automatic, has excellent performance, and provides a variance-covariance matrix that takes model selection into account. We present an in-depth case study (invasive estrogen receptor-negative breast cancer incidence among non-Hispanic white women in the United States) and simulate operating characteristics for 20 representative cancers. The truncated model averaging approach consistently outperforms any fixed kernel. Our results support the routine use of the truncated model averaging approach in descriptive studies of cancer.

60 APPLIED LIFE SCIENCES↗