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DOE OSTI2021

An experimental database of cell performance for vanadium redox flow battery

The continual growth in energy demand has resulted in the deployment of renewable energy generators to reduce the impact of fossil fuel dependence. However, these generators often suffer from intermittency and require energy storage when there is over-generation and the subsequent release of this stored energy at high demand. One promising energy storage technology which can provide a solution to improve energy management and grid stability, is the redox flow battery. Among the numerous flow battery systems, vanadium redox flow battery is the most iconic solution to large scale energy storage, giving a more efficient link between energy production, especially from renewables, and energy demand. The aim of the current database is to characterize the performance of the cell design and to provide training/validation data for physical model or data-driven model. The database includes hundreds of experimental cell performance data of vanadium redox flow battery with various current densities for multiple charge-discharge cycles. All the cell parameters, chemical parameters, material parameters, operation parameters and thermodynamic parameters of the cell system are listed. Coulomb, voltaic and energy efficiencies are also provided. The database will be helpful for researchers in the field of redox flow batteries.

Gao, Peiyuan↗

NASA NTRS1990

High figure of merit thermoelectrics - Theoretical considerations

The thermoelectric figure of merit of a semiconductor, ZT, can be calculated from a small number of microscopic material parameters, the material composition, the doping level, and the temperature. The functional dependence of ZT on these parameters has been studied for a range of material parameters using a recently developed model which accurately and self-consistently describes the thermoelectric properties of n-type silicon-germanium alloys. ZT values several times larger than current state-of-the-art values of ZT of about 1 are shown to be entirely consistent with existing theory, even using material parameters already observed. A search for materials with much higher figure of merit values therefore remains of interest, in spite of several decades of relatively slow progress in this area.

Vining, Cronin B.↗

DOE OSTI2020

Evaluating Materials Design Parameters of Hole-Selective Contacts for Silicon Heterojunction Solar Cells

Silicon heterojunction (SHJ) solar cell efficiencies are limited by parasitic absorption from the hydrogenated amorphous silicon (a-Si:H) front contact, but this may be mitigated by selecting an alternative carrier selective contact material with a wider band gap. When choosing such a material as the hole-selective contact (“p-layer”), the alignment of the material's valence band edge energy (E VB ) with that of crystalline silicon (c-Si) is an important criterion, but several other material parameters can also influence the band bending at the contact interface. Here, we simulate an (n)c-Si/(i)a-Si:H/p-layer interface to explore the influence of six materials parameters in a variable p-layer on the SHJ performance. We find a strong influence on the fill factor (FF) from thickness, doping, and E VB , and on V OC from the interfacial defect density; notably, optimal E VB is ~ 0.1 eV higher than the valence band edge energy of a-Si:H. Multiparameter sensitivity analyses demonstrate how performance is simultaneously influenced by E VB and doping; thus, both parameters should be optimized alongside one another. To assess the influence of these parameters experimentally, we grow p-type NiO x as a test-case p-layer, which shows that FFs decrease with the oxygen content likely from the increased misalignment of E VB . Although modest efficiencies are achieved experimentally (>7%), what is important is that our model simulates performance trends. With these results, we apply a materials discovery pipeline to suggest new materials (e.g., ZnTe and BeTe) to try as p-layers in the SHJ. This combination of simulations, experiments, and materials discovery informs a better understanding of contact selection in SHJ cells.

14 SOLAR ENERGY↗

NASA NTRS1997

Parameter Estimation for Viscoplastic Material Modeling

A key ingredient in the design of engineering components and structures under general thermomechanical loading is the use of mathematical constitutive models (e.g. in finite element analysis) capable of accurate representation of short and long term stress/deformation responses. In addition to the ever-increasing complexity of recent viscoplastic models of this type, they often also require a large number of material constants to describe a host of (anticipated) physical phenomena and complicated deformation mechanisms. In turn, the experimental characterization of these material parameters constitutes the major factor in the successful and effective utilization of any given constitutive model; i.e., the problem of constitutive parameter estimation from experimental measurements.

Saleeb, Atef F.↗

DOE OSTI2025

Identification Uncertainty in Inverse Material Model Parameter Determination: A Sensitivity‐Based Decision Process for Load Path Selection

This research proposes a sensitivity-based framework for selecting the optimal prescribed loading path for a biaxial cruciform specimen. Optimality here is determined by the direction and magnitude of the prescribed displacement that minimizes the influence of random noise on the material model parameter identification. Using simulated experimental data based on finite element simulation, in this work, we identify the material model parameters of a Ludwik hardening model and plane stress implementation of the Hill-48 yield criterion using finite element model updating (FEMU). Our analysis reveals that the identification (or estimator) uncertainty of model parameters depends on the displacement boundary conditions (i.e., loading sequence) and the ground-truth value of the individual parameters. Optimal experimental design (OED) criteria based on the Fisher information matrix were investigated to mitigate indecision in the choice of optimal load path when the identification uncertainty of different material model parameters optimized at different load paths. The determinant of the Fisher information matrix was chosen here as the more useful metric due to its ability to capture uncertainty of the most influential material model parameters. The proposed framework demonstrates potential for real-time automated load step selection using scalar criteria derived prior to mechanical loading. The framework can be generalized to other geometries, boundary conditions and material models, allowing this procedure to be utilized for different experimental configurations and materials.

Fayad, Samuel S. [University of Illinois at Urbana↗

NASA NTRS1985

Finite element modeling of cracked bodies using the Bodner-Partom flow law

The Bodner-Partom flow law which models viscoplastic material behavior has been used to represent two nickel-base superalloys, Gatorized IN100 and Inconel 718 at elevated temperature. Procedures for the determination of the material parameters are presented along with a discussion of the physical significance of each parameter. The material model is then used in finite element computations to evaluate the response of cracked bodies to monotonic, sustained, or cyclic loading. Geometries investigated include the center cracked panel, the compact tension specimen, and the single cracked ring under tension. A Hybrid Experimental Numerical (HEN) procedure has been used to deduce crack growth rates from experimental displacement measurements which are input into finite element computations. The results of several studies conducted over the last several years are summarized.

Nicholas, T.↗

NASA NTRS1985

SCARE: A post-processor program to MSC/NASTRAN for the reliability analysis of structural ceramic components

A computer program was developed for calculating the statistical fast fracture reliability and failure probability of ceramic components. The program includes the two-parameter Weibull material fracture strength distribution model, using the principle of independent action for polyaxial stress states and Batdorf's shear-sensitive as well as shear-insensitive crack theories, all for volume distributed flaws in macroscopically isotropic solids. Both penny-shaped cracks and Griffith cracks are included in the Batdorf shear-sensitive crack response calculations, using Griffith's maximum tensile stress or critical coplanar strain energy release rate criteria to predict mixed mode fracture. Weibull material parameters can also be calculated from modulus of rupture bar tests, using the least squares method with known specimen geometry and fracture data. The reliability prediction analysis uses MSC/NASTRAN stress, temperature and volume output, obtained from the use of three-dimensional, quadratic, isoparametric, or axisymmetric finite elements. The statistical fast fracture theories employed, along with selected input and output formats and options, are summarized. An example problem to demonstrate various features of the program is included.

Gyekenyesi, J. P.↗

NASA NTRS1986

SCARE - A postprocessor program to MSC/NASTRAN for reliability analysis of structural ceramic components

Gyekenyesi, J. P.↗

NASA NTRS2014

Combined Uncertainty and A-Posteriori Error Bound Estimates for CFD Calculations: Theory and Implementation

Simulation codes often utilize finite-dimensional approximation resulting in numerical error. Some examples include, numerical methods utilizing grids and finite-dimensional basis functions, particle methods using a finite number of particles. These same simulation codes also often contain sources of uncertainty, for example, uncertain parameters and fields associated with the imposition of initial and boundary data,uncertain physical model parameters such as chemical reaction rates, mixture model parameters, material property parameters, etc.

CFD↗

DOE OSTI2023

A sensitivity analysis of twinning crystal plasticity finite element model using single crystal and poly crystal Zircaloy

The popularity of crystal plasticity finite element method (CPFEM) models is increasing due to their ability to predict the mechanical response of crystalline materials such as metals and metal alloys more accurately than traditional continuum mechanics models. This is since the crystal plasticity models consider the effect of atomic structure, microstructural morphology, and properties of individual grains. These CPFEM models use a large number of material parameters in order to capture the mesoscale physics which comes with the downside of the tedious calibration process. In this paper, a CPFEM code was developed to include the twinning induced grain reorientation and subsequent crystallographic slip for HPC material. The developed code is incorporated in a large-scale, parallelized nonlinear solver WARP3D. Further, a sensitivity analysis with respect to 22 material parameters was then conducted using single crystal and polycrystal representative volume element (RVE) of Zircaloy material. Loading was applied along five different crystallographic orientations for single crystal RVE and along three directions namely, rolling (RD), transverse (TD), and normal (ND) direction for polycrystal RVE. Results obtained from the sensitivity analysis were used for the calibration of material parameters for Zircaloy. Finally, developed code along with calibrated material parameters was used to investigate the effect of the hydride phase formation in Zircaloy which is a typical case observed for nuclear applications. It was found that the volume fraction of the hydride phase has a significant impact on the mechanical properties of Zircaloy.

36 MATERIALS SCIENCE↗

NASA NTRS1979

The potential of np GaAs solar cells for high efficiency concentrator applications

This communication considers the design of the front grid contact of np GaAs solar cells for high efficiency concentrator applications. This design involves shadowing, contact resistance, and active layer sheet resistance losses, and at high concentrations, the power loss due to voltage drop on the resistance of the grid fingers should be considered. Analysis of the performance can be calculated as a function of junction depth and surface recombination velocity. The junction depth can be optimized by considering its effect on the collection efficiency of the dark current-voltage characteristics or the open circuit voltage, and on the series resistance loss or the fill factor for material parameters. The choice of the material parameters, calculation of the short circuit current, the selection of the n layer thickness, and the cell maximum power and efficiency are discussed. It is concluded that optimized multi-grid structures should allow the use of 10 by 10 sq cm cells with good efficiencies at high concentration ratios, and efficiencies of 22 to 25% should be obtainable from large area cells at concentrations of 40 AM1.

Flat, A.↗

DOE OSTI2023

Nonreciprocal spin-wave propagation in YIG/GGG: a limit on the DMI parameter

Materials with low damping, such as Yttrium Iron Garnet (YIG), are of interest in connection with spintronic devices. A promising structure for information storage is the Skyrmion, a domain wall quasi-particle. It has been shown that the stabilization of a Skyrmion can be energetically favorable with the addition of spin-orbit coupling (SOC) through the Dzyaloshinsky-Moriya Interaction (DMI). This interaction should be largest in metals, but still present in insulators. In order to produce spintronic devices using YIG, we must evaluate the DMI interaction inherent in the substrate used to grow the YIG, which is generally Gadolinium Gallium Garnet (GGG). In this study, we measure nonreciprocal spin wave propagation in a thick YIG film in order to place a limit on the DMI parameter in a YIG/GGG bilayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1976

Isothermal elastohydrodynamic lubrication of point contacts. III - Fully flooded results

Procedures outlined by the authors in an earlier publication (1976) on theoretical formulation for isothermal elastohydrodynamic lubrication of point contacts are used to assess the influence of the ellipticity parameter and the dimensionless speed, load, and material parameters on minimum film thickness. Conditions equivalent to using solid materials of bronze, steel, and silicon nitride, and lubricants of paraffinic and naphthenic mineral oils are considered in obtaining the exponent on the dimensionless material parameter. Thirty-four different cases are used to generate the fully flooded film thickness formula. A fully flooded condition is said to exist when the inlet distance of the conjunction ceases to influence in any significant way the minimum film thickness. Contour plots are also shown that indicate in detail the pressure spike and two side lobes in which the minimum film thickness occurs.

Hamrock, B. J.↗

NASA NTRS2007

GVIPS Models and Software

Two reports discuss, respectively, (1) the generalized viscoplasticity with potential structure (GVIPS) class of mathematical models and (2) the Constitutive Material Parameter Estimator (COMPARE) computer program. GVIPS models are constructed within a thermodynamics- and potential-based theoretical framework, wherein one uses internal state variables and derives constitutive equations for both the reversible (elastic) and the irreversible (viscoplastic) behaviors of materials. Because of the underlying potential structure, GVIPS models not only capture a variety of material behaviors but also are very computationally efficient. COMPARE comprises (1) an analysis core and (2) a C++-language subprogram that implements a Windows-based graphical user interface (GUI) for controlling the core. The GUI relieves the user of the sometimes tedious task of preparing data for the analysis core, freeing the user to concentrate on the task of fitting experimental data and ultimately obtaining a set of material parameters. The analysis core consists of three modules: one for GVIPS material models, an analysis module containing a specialized finite-element solution algorithm, and an optimization module. COMPARE solves the problem of finding GVIPS material parameters in the manner of a design-optimization problem in which the parameters are the design variables.

Arnold, Steven M.↗

NASA NTRS1982

Theoretical results for fully flooded, elliptical hydrodynamic contacts

The influence of the ellipticity parameter and the dimensionless speed, load, and materials parameters on minimum film thickness was investigated. The ellipticity parameter was varied from 1 (a ball-on-plate configuration) to 8 (a configuration approaching a line contact). The dimensionless speed parameter was varied over a range of nearly two orders of magnitude. Conditions corresponding to the use of solid materials of bronze, steel, and silicon nitride and lubricants of praffinic and naphthemic mineral oils were considered in obtaining the exponent in the dimensionless materials parameter. Thirty-four different cases were used in obtaining the minimum film thickness formula H min = 3.63U to the 0.68 power G to the 0.49 power W to the -0.073 power 1-e to the 0.68K power). A simplified expression for the ellipticity parameter was found where k = 1.03 (r(y)/r(x)) to the 0.64 power. Contour plots were also shown which indicate in detail the pressure spike and two side lobes in which the minimum film thickness occurs. These theoretical solutions of film thickness have all the essential features of the previously reported experimental observations based upon optical interferometry.

Hamrock, B. J.↗

NASA NTRS1992

An investigation of the thermoviscoplastic behavior of a metal matrix composite at elevated temperatures

This research investigates the response of a fiberless 13 layer hot isostatically pressed Ti-15-3 laminate to creep, constant strain rate, and cyclic constant strain rate loading at temperatures ranging from 482C to 649C. Creep stresses from 48 to 260 MPa and strain rates of .0001 to .01 m/m/sec were used. Material parameters for three unified constitutive models (Bodner-Partom, Miller, and Walker models) were determined for Ti-15-3 from the experimental data. Each of the three models was subsequently incorporated into a rule of mixtures and evaluated for accuracy and ease of use in predicting the thermoviscoplastic response of unidirectional metal matrix composite laminates (both 0 and 90). The laminates were comprised of a Ti-15-3 matrix with 29 volume percent SCS6 fibers. The predicted values were compared to experimentally determined creep and constant strain rate data. It was found that all three models predicted the viscoplastic response of the 0 specimens reasonably well, but seriously underestimated the viscoplastic response of the 90 specimens. It is believed that this discrepancy is due to compliant and/or weak fiber-matrix interphase. In general, it was found that of the three models studied, the Bodner-Partom model was easiest to implement, primarily because this model does not require the use of cyclic constant strain rate tests to determine the material parameters involved. However, the version of the Bodner-Partom model used in this study does not include back stress as an internal state variable, and hence may not be suitable for use with materials which exhibit a pronounced Baushinger effect. The back stress is accounted for in both the Walker and Miller models; determination of the material parameters associated with the Walker model was somewhat easier than in the Miller model.

Rogacki, John R.↗

NASA NTRS1995

Material Measurements Using Groundplane Apertures

A technique for material parameter determination using an aperture in a groundplane is studied. The material parameters are found by relating the measured reflected field in the aperture to a numerical model. Two apertures are studied which can have a variety of different material configurations covering the aperture. The aperture cross-sections studied are rectangular and coaxial. The material configurations involved combinations of single layer and dual layers with or without a resistive exterior resistive sheet. The resistivity of the resistive sheet can be specified to simulate a perfect electric conductor (PEC) backing (0 Ohms/square) to a free space backing (infinity Ohms/square). Numerical parameter studies and measurements were performed to assess the feasibility of the technique.

Komisarek, K.↗

NASA NTRS1976

Development of a high capacity bubble domain memory element and related epitaxial garnet materials for application in spacecraft data recorders. Item 2: The optimization of material-device parameters for application in bubble domain memory elements for spacecraft data recorders

Bubble domain materials and devices are discussed. One of the materials development goals was a materials system suitable for operation of 16 micrometer period bubble domain devices at 150 kHz over the temperature range -10 C to +60 C. Several material compositions and hard bubble suppression techniques were characterized and the most promising candidates were evaluated in device structures. The technique of pulsed laser stroboscopic microscopy was used to characterize bubble dynamic properties and device performance at 150 kHz. Techniques for large area LPE film growth were developed as a separate task. Device studies included detector optimization, passive replicator design and test and on-chip bridge evaluation. As a technology demonstration an 8 chip memory cell was designed, tested and delivered. The memory elements used in the cell were 10 kilobit serial registers.

Besser, P. J.↗