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At least 253 records · Page 14

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DOE OSTI2023

An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models

Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering toolboxes that relates microstructures to homogenized materials properties and establishes the structure–property linkages in computational materials science. However, to establish the predictive capability, one needs to calibrate the underlying constitutive model, verify the solution and validate the model prediction against experimental data. Bayesian optimization (BO) has stood out as a gradient-free efficient global optimization algorithm that is capable of calibrating constitutive models for CPFEM. Here in this paper, we apply a recently developed asynchronous parallel constrained BO algorithm to calibrate phenomenological constitutive models for stainless steel 304 L, Tantalum, and Cantor high-entropy alloy.

304L stainless steel↗

DOE OSTI2022

Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using #SHAARP package

Electric-dipole optical second harmonic generation (SHG) is a second-order nonlinear process that is widely used as a sensitive probe to detect broken inversion symmetry and local polar order. Analytical modeling of the SHG polarimetry of a nonlinear optical material is essential to extract its point group symmetry and the absolute nonlinear susceptibilities. Current literature on SHG analysis involves numerous approximations and a wide range of (in)accuracies. We have developed an open-source package called the Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP.si) which derives analytical and numerical solutions of reflection SHG polarimetry from a single interface (.si) for bulk homogeneous crystals with arbitrary symmetry group, arbitrary crystal orientation, complex and anisotropic linear dielectric tensor with frequency dispersion, a general SHG tensor and arbitrary light polarization. #SHAARP.si enables accurate modeling of polarimetry measurements in reflection geometry from highly absorbing crystals or wedge-shaped transparent crystals. The package is extendable to multiple interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Time-dependent THMC properties and microstructural evolution of damaged rocks in excavation damage zone

Modeling coupled thermo-hydro-mechanical-chemical (THMC) processes in host rocks near high-level nuclear waste (HLW) repositories at various time scales is an extremely challenging task. The current study integrates experimental, theoretical, and numerical methods in assessing the evolution of excavation damage zone (EDZ) over time and its implication on the long-term migration of hazardous species. Argillite and rock salt and are the focus of this study. The first part of the report presents a novel time-dependent directional microcrack damage theory for generic brittle rocks. It features detailed statistical description of the microcracks within a damaged solid, permitting a direct upscaling of microscale processes such as crack growth kinetics, crack closure/opening, sliding friction to explain the macroscopic creep, nonlinear elasticity, shear dilation, and loading-unloading hysteresis. This provides a basic platform for describing the anisotropic mechanical and transport properties of damaged rocks during excavation and subsequent THMC loadings. The model is validated and numerically implemented to Finite Element (FE) package ABAQUS through the user-defined material (UMAT) interface and have demonstrated great potential in resolving the time-dependent and anisotropic evolution of damage in the EDZ. The second part of the report presents a multi-scale experimental effort in characterizing the thermal, hydraulic, and mechanical properties of Mancos shale and Avery Island salt. For the Mancos shale, triaxial compression tests are performed at different confining pressures and temperatures to probe its thermomechanical properties relevant to HLW repositories. The obtained stress-strain data are interpreted using the proposed directional damage theory. Post-test specimens are subjected to gas permeability tests to reveal the correlation between permeability and the degree of microcracking. At microscale, temperature-controlled nanoindentation tests are performed and found a linear correlation between fracture toughness and elastic modulus from 25°C to 300°C. For Avery Island salt, we have designed and manufactured a novel relative-humidity controlled uniaxial creep device. Long-term creep tests at low stresses (< 5 MPa) are performed at different levels of relative humidity (RH). Besides confirming the much higher creep rates as one would expect through extrapolating the high-stress creep data, the results reveal that the steady-state creep rate of rock salt is strongly dependent on the ambient RH, an aspect that is often neglected in the literature. Both behaviors can be attributed to the pressure-solution creep mechanism which dominates at low stress and high RH levels. The third part of the report explores a set of numerical strategies in modeling the THMC behavior of porous geomaterials. A fully implicit, monolithic FE solution that can flexibly interface with different material models and coupling mechanisms for THMC problems is developed and verified through the ABAQUS user-defined element (UEL) interface. The scheme is used to study the THM response of a hypothetical HLW storage site with reference to an existing in-situ heater test. Strategies for integrating the UEL and the microcrack UMAT are suggested. Another numerical endeavor of this study is to implement a higher-order asymptotic homogenization method to account for the heterogeneous porous structures. The same method is then extended to perform microstructure-informed thermo-mechanical modeling of generalized continua. The above outcomes of this project provide a strong thrust towards enhancing the fundamental understanding and modeling capability of the long-term evolution of host rocks in EDZ, thus helping achieve the design goal of 1-million-year isolation of high-level nuclear wastes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1985

Whistler damping at oblique propagation - Laminar shock precursors

This paper addresses the collisionless damping of whistlers observed as precursors standing upstream of oblique, low-Mach number terrestrial bow shocks. The linear theory of electromagnetic waves in a homogeneous Vlasov plasma with Maxwellian distribution functions and a magnetic field is considered. Numerical solutions of the full dispersion equation are presented for whistlers propagating at an arbitrary angle with respect to the magnetic field. It is demonstrated that electron Landau damping attenuates oblique whistlers and that the parameter which determines this damping is beta-e. In a well-defined range of parameters, this theory provides damping lengths which are the same order of magnitude as those observed. Thus electron Landau damping is a plausible process in the dissipation of upstream whistlers. Nonlinear plasma processes which may contribute to precursor damping are also discussed, and criteria for distinguishing among these are described.

Gary, S. P.↗

NASA NTRS1955

General theory of conical flows and its application to supersonic aerodynamics

Points treated in this report are: homogeneous flows, the general study of conical flows with infinitesimal cone angles, the numerical or analogous methods for the study of flows flattened in one direction, and a certain number of results. A thorough consideration of the applications on conical flows and demonstration of how one may solve within the scope of linear theory, by combinations of conical flows, the general problems of the supersonic wing, taking into account dihedral and sweepback, and also fuselage and control surface effects.

THEORIES - FLOW - LINEAR↗

NASA NTRS2000

Forward Monte Carlo Computations of Polarized Microwave Radiation

Microwave radiative transfer computations continue to acquire greater importance as the emphasis in remote sensing shifts towards the understanding of microphysical properties of clouds and with these to better understand the non linear relation between rainfall rates and satellite-observed radiance. A first step toward realistic radiative simulations has been the introduction of techniques capable of treating 3-dimensional geometry being generated by ever more sophisticated cloud resolving models. To date, a series of numerical codes have been developed to treat spherical and randomly oriented axisymmetric particles. Backward and backward-forward Monte Carlo methods are, indeed, efficient in this field. These methods, however, cannot deal properly with oriented particles, which seem to play an important role in polarization signatures over stratiform precipitation. Moreover, beyond the polarization channel, the next generation of fully polarimetric radiometers challenges us to better understand the behavior of the last two Stokes parameters as well. In order to solve the vector radiative transfer equation, one-dimensional numerical models have been developed, These codes, unfortunately, consider the atmosphere as horizontally homogeneous with horizontally infinite plane parallel layers. The next development step for microwave radiative transfer codes must be fully polarized 3-D methods. Recently a 3-D polarized radiative transfer model based on the discrete ordinate method was presented. A forward MC code was developed that treats oriented nonspherical hydrometeors, but only for plane-parallel situations.

Battaglia, A.↗

NASA NTRS1986

Triangular element for analysis of a stretched plate weakened by a part-through hole

A C0-type triangular element formulation in orthogonal curvilinear coordinates has been developed, based on assumptions of transverse inextensibility and layerwise constant shear angle, for analysis of a stretched homogeneous plate weakened by a part-through hole. The element stiffness matrix and consistent load vector have been derived using an assumed-quadratic-displacement (in the curvilinear coordinate plane) potential-energy approach. Numerical results obtained using the straight-sided triangular element version indicate the presence of transverse shear deformation in a stretched homogeneous plate weakened by a symmetrically located concentric hole.

Chaudhuri, R. A.↗

NASA NTRS2006

Fibonacci Grids

Recent years have seen a resurgence of interest in a variety of non-standard computational grids for global numerical prediction. The motivation has been to reduce problems associated with the converging meridians and the polar singularities of conventional regular latitude-longitude grids. A further impetus has come from the adoption of massively parallel computers, for which it is necessary to distribute work equitably across the processors; this is more practicable for some non-standard grids. Desirable attributes of a grid for high-order spatial finite differencing are: (i) geometrical regularity; (ii) a homogeneous and approximately isotropic spatial resolution; (iii) a low proportion of the grid points where the numerical procedures require special customization (such as near coordinate singularities or grid edges). One family of grid arrangements which, to our knowledge, has never before been applied to numerical weather prediction, but which appears to offer several technical advantages, are what we shall refer to as "Fibonacci grids". They can be thought of as mathematically ideal generalizations of the patterns occurring naturally in the spiral arrangements of seeds and fruit found in sunflower heads and pineapples (to give two of the many botanical examples). These grids possess virtually uniform and highly isotropic resolution, with an equal area for each grid point. There are only two compact singular regions on a sphere that require customized numerics. We demonstrate the practicality of these grids in shallow water simulations, and discuss the prospects for efficiently using these frameworks in three-dimensional semi-implicit and semi-Lagrangian weather prediction or climate models.

Swinbank, Richard↗

NASA NTRS1999

Large Eddy Simulation of Aircraft Wake Vortices in a Homogeneous Atmospheric Turbulence: Vortex Decay and Descent

The effects of ambient turbulence on decay and descent of aircraft wake vortices are studied using a validated, three-dimensional: large-eddy simulation model. Numerical simulations are performed in order to isolate the effect of ambient turbulence on the wake vortex decay rate within a neutrally-stratified atmosphere. Simulations are conducted for a range of turbulence intensities, by injecting wake vortex pairs into an approximately homogeneous and isotropic turbulence field. The decay rate of the vortex circulation increases clearly with increasing ambient turbulence level, which is consistent with field observations. Based on the results from the numerical simulations, simple decay models are proposed as functions of dimensionless ambient turbulence intensity (eta) and dimensionless time (T) for the circulation averaged over a range of radial distances. With good agreement with the numerical results, a Gaussian type of vortex decay model is proposed for weak turbulence: while an exponential type of Tortex decay model can be applied for strong turbulence. A relationship for the vortex descent based on above vortex decay model is also proposed. Although the proposed models are based on simulations assuming neutral stratification, the model predictions are compared to Lidar vortex measurements observed during stable, neutral, and unstable atmospheric conditions. In the neutral and unstable atmosphere, the model predictions appear to be in reasonable agreement with the observational data, while in the stably-stratified atmosphere, they largely underestimate the observed circulation decay with consistent overestimation of the observed vortex descent. The underestimation of vortex decay during stably-stratified conditions suggests that stratification has an important influence on vortex decay when ambient levels of turbulence are weak.

Han, Jongil↗

DOE OSTI2022

A micromorphic filter for determining stress and deformation measures from direct numerical simulations of lower length scale behavior

A micromorphic filter is presented for the extraction of stress and deformation measures from underlying direct numerical simulation (DNS) of microstructural mechanical response. The filter is consistent with the micromorphic continuum theory of Eringen and Suhubi (1964), and allows the interrogation of a DNS to generate higher order constitutive models. The filter adopts aspects of the overlap coupling techniques for atomistic-continuum scale-bridging in order to update the nodal degrees of freedom of the finite-element-based filter. Here, two methods for the extraction of quantities of interest from the underlying DNS are presented. The first is a least squares fitting technique which is appropriate for finite-element-style macro-scale domains, and the second is a variationally based approach which generalizes the method to any macro-scale domain which has a variational form. No restrictions on the form of the micro-scale simulation are inherent to the approach, provided that the required quantities (stress, position, etc.) can be provided. The filter is applied to a simple homogeneous medium undergoing homogeneous deformation to demonstrate the recovery of a classical continuum response, what we call the null case. We then apply the framework to the same homogeneous medium with a central and edge penny-shaped crack to show micromorphic effects. We demonstrate that varying the size of the filter causes the micromorphic behaviors to arise and then dissipate as the filter becomes smaller than the crack's length scale. Additionally we show the effect of filter size on a chiral element network along with a plate perforated with evenly spaced and perturbed holes through the thickness. The micromorphic effects are shown to be present for the chiral elements under any loading but become most pronounced when a single element is located within each averaging domain. Micromorphic effects become pronounced for the plate upon the onset of localization.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

A lumped particle direct simulation Monte-Carlo method combined with the collisional-radiative model for simulations of non-equilibrium laser-induced plasma plumes

Collisional plasma plumes induced by laser irradiation of material targets exhibit large variations in local density as well as ionization and excitation states, making purely hydrodynamic or kinetic simulations inaccurate or infeasible. To address this challenge and capture non-equilibrium effects in laser-induced plasma plumes at arbitrary degrees of ionization, we develop a hybrid computational approach that combines the kinetic direct simulation Monte Carlo (DSMC) method with a collisional-radiative model (CRM). This ℓDSMC-CRM approach utilizes a lumped particle method to represent minor fractions of excited ions in particle-based simulations and a special coarse-graining technique for atomic spectra and photoionization rates, ensuring numerical convergence at reduced computational cost. The hybrid approach is applied to simulate spatially homogeneous relaxation as well as one- and two-dimensional expansions of plasma plumes induced by irradiation of a copper target by a nanosecond laser pulse in a vacuum or background gas. The comparison with an equilibrium model, where local Saha-Boltzmann equilibrium is enforced, shows that the non-equilibrium effects play a dominant role. The equilibrium model can fail to predict the flow structure and strongly underestimate the degree of absorption of laser radiation by the plume. The ℓDSMC-CRM approach is validated against experimental data demonstrating reasonable agreement with the experimental electron density and temperature, while the equilibrium model is found to dramatically underestimate electron density and temperature. The flexibility of the ℓDSMC-CRM approach allows for its seamless integration into existing DSMC frameworks, making it a valuable tool for high-fidelity plasma modeling in laser-material interactions, laser-based manufacturing, and beyond.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Effect of grain size on damage and failure in two-phase materials: Homogenized CuPb

It is well known that spall failure strongly depends on the microstructure of a material. There have been numerous studies to study the effect of grain size on the overall spall strength and the total amount of damage in single element metals like copper. However, such systematic studies remain rare in two-phase materials and alloys. In this work, two incipient spall experiments were performed on a Cu–1%Pb alloy to understand the effect of grain size on the damage and failure in a two-phase material. Overall, these results showed that even though the spall strength did not change as a function of grain size, there were significant differences in the total amount of damage as a function of grain size. A clear increase in the total damage present in the material was seen as the grain size was increased from 32 to either 70 or 75 μm in either of the experiments. Furthermore, this difference was attributed to variations in the void growth rate as the grain size was increased.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Vertically Resolved Convective–Stratiform Echo-Type Identification and Convectivity Retrieval for Vertically Pointing Radars

Using data from the airborne HIAPER Cloud Radar (HCR), a partitioning algorithm (ECCO-V) that provides vertically resolved convectivity and convective versus stratiform radar-echo classification is developed for vertically pointing radars. The algorithm is based on the calculation of reflectivity and radial velocity texture fields that measure the horizontal homogeneity of cloud and precipitation features. The texture fields are translated into convectivity, a numerical measure of the convective or stratiform nature of each data point. The convective–stratiform classification is obtained by thresholding the convectivity field. Subcategories of low, mid-, and high stratiform, shallow, mid-, deep, and elevated convective, and mixed echoes are introduced, which are based on the melting-layer and divergence-level altitudes. As the algorithm provides vertically resolved classifications, it is capable of identifying different types of vertically layered echoes, and convective features that are embedded in stratiform cloud layers. Its robustness was tested on data from four HCR field campaigns that took place in different meteorological and climatological regimes. The algorithm was adapted for use in spaceborne and ground-based radars, proving its versatility, as it is adaptable not only to different radar types and wavelengths, but also different research applications.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1973

Reflection and interference of electromagnetic waves in inhomogeneous media

Solutions were obtained of the wave equation for a plane horizontally polarized electro-magnetic wave incident on a semi infinite two dimensional inhomogeneous medium. Two problems were considered: An inhomogeneous half space, and an inhomogeneous layer of arbitrary thickness. Solutions of the wave equation were obtained in terms of Hankel functions with complex arguments. Numerical calculations were made of the reflection coefficient R at the interface of the homogeneous medium. The startling results show that the reflection coefficient for a complex dielectric constant with gradient, can be less than that of the same medium with zero gradient.

Geiger, F. E.↗

NASA NTRS1979

Numerical methods for problems involving the Drazin inverse

The objective was to try to develop a useful numerical algorithm for the Drazin inverse and to analyze the numerical aspects of the applications of the Drazin inverse relating to the study of homogeneous Markov chains and systems of linear differential equations with singular coefficient matrices. It is felt that all objectives were accomplished with a measurable degree of success.

Meyer, C. D., Jr.↗

NASA NTRS1983

A mathematical characterization of vegetation effect on microwave remote sensing from the Earth

In passive microwave remote sensing of the earth, a theoretical model that utilizes the radiative transfer equations was developed to account for the volume scattering effects of the vegetation canopy. Vegetation canopies such as alfalfa, sorghum, and corn are simulated by a layer of ellipsoidal scatterers and cylindrical structures. The ellipsoidal scatterers represent the leaves of vegetation and are randomly positioned and oriented. The orientation of ellipsoids is characterized by a probability density function of Eulerian angles of rotation. The cylindrical structures represent the stalks of vegetation and their radii are assumed to be much smaller than their lengths. The underlying soil is represented by a half-space medium with a homogeneous permittivity and uniform temperature profile. The radiative transfer quations are solved by a numerical method using a Gaussian quadrature formula to compute both the vertical and horizontal polarized brightness temperature as a function of observation angle. The theory was applied to the interpretation of experimental data obtained from sorghum covered fields near College Station, Texas.

Choe, Y.↗

NASA NTRS1984

A generalized behavioral model for rotating short period comets with spectral orbital elements and axial orientation

A generalized model for short period comets is developed which integrates in a fairly rigorous manner the isolation history of regions on rotating comets with specified axial orientation and the complex feedback processes involving heat, gas and dust transport, dust mantle development and coma opacity. Attention is focused on development, reconfiguration and partial or complete launching of dust mantles and the reciprocal effects of these three processes on ice surface temperature and gas and dust production. The dust mantle controls the H2O flux not only by its effect on the temperature at the ice interface but (dominantly) by its dynamic stability which strongly influences vapor diffusivity. The model includes the effects of latitude, rotation and spin axis orientation are included and applied to an initially homogeneous sphere of H2O ice and silicate using the orbital parameters of comet Encke. Numerous variations of the model, using combinations of grain size distribution, dust-to-ice ratio, latitude and spin axis orientation, are presented and discussed. Resulted for a similar nonrotating, constant Sun orientation models are also included.

Fanale, F. P.↗

NASA NTRS1985

Lunar sample 14425 - Corrected analysis

A polished section of lunar sample 14425, an 8 mm glass bead, was studied using a scanning electron microscope and energy-dispersive X-ray analyzer. The silicon, aluminum, iron, magnesium, calcium, sodium, potassium, titanium, and chromium contents of the glass were determined. Two types of glass are visible in the polished section. One is clear and almost devoid of metallic spherules, while the other is cloudy and contains numerous metallic spherules, some less than one micron in size. Both glass types are homogeneous and identical in composition. This composition closely matches that of some Apollo 14 breccias or glass found in the breccias. The apparent similarity in composition between lunar sample 14425 and the high-magnesium microtektites found in a previous study was probably due to charging effects during analyses in which the sample was uncoated.

Glass, B. P.↗