Search NASA⌕ Search

SEARCH · Search NASA

Results for “Defect modelling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,513 records · Page 84

Equivalent crystal theory of alloys

Equivalent Crystal Theory (ECT) is a new, semi-empirical approach to calculating the energetics of a solid with defects. The theory has successfully reproduced surface energies in metals and semiconductors. The theory of binary alloys to date, both with first-principles and semi-empirical models, has not been very successful in predicting the energetics of alloys. This procedure is used to predict the heats of formation, cohesive energy, and lattice parameter of binary alloys of Cu, Ni, Al, Ag, Au, Pd, and Pt as functions of composition. The procedure accurately reproduces the heats of formation versus composition curves for a variety of binary alloys. The results are then compared with other approaches such as the embedded atom and lattice parameters of alloys from pure metal properties more accurately than Vegard's law is presented.

Bozzolo, Guillermo↗

Influence of local fiber undulations on the global buckling behavior of filament-wound cylinders

The predicted compressive stiffness and buckling strength of filament-wound cylinders using classical lamination theory is significantly higher than those observed experimentally. This discrepancy is partially influenced by the variation of mechanical properties in the region of fiber undulations. These regions are localized geometric defects intrinsic to the filament-winding, weaving, and braiding processes. In the present work, the average mechanical properties of the fiber undulation region are quantified using modified models of woven-fabric composites to account for the 3-dimensional effects. The mechanical properties thus determined can be incorporated as local element properties into global finite-element models. Preliminary results from large-displacement analyses of filament-wound cylinders are relatively more accurate when fiber undulations are accounted for.

Jensen, D. W.↗

An O(Nm(sup 2)) Plane Solver for the Compressible Navier-Stokes Equations

A hierarchical multigrid algorithm for efficient steady solutions to the two-dimensional compressible Navier-Stokes equations is developed and demonstrated. The algorithm applies multigrid in two ways: a Full Approximation Scheme (FAS) for a nonlinear residual equation and a Correction Scheme (CS) for a linearized defect correction implicit equation. Multigrid analyses which include the effect of boundary conditions in one direction are used to estimate the convergence rate of the algorithm for a model convection equation. Three alternating-line- implicit algorithms are compared in terms of efficiency. The analyses indicate that full multigrid efficiency is not attained in the general case; the number of cycles to attain convergence is dependent on the mesh density for high-frequency cross-stream variations. However, the dependence is reasonably small and fast convergence is eventually attained for any given frequency with either the FAS or the CS scheme alone. The paper summarizes numerical computations for which convergence has been attained to within truncation error in a few multigrid cycles for both inviscid and viscous ow simulations on highly stretched meshes.

Thomas, J. L.↗

TPSAS-NF1676L-32709-DND

Outline - Process-Structure-Performance Framework - Process-Specific Defects in selective laser melting (SLM) additive manufacturing (AM) process - Idealized Keyhole/Entrapped gas pores - Idealized Lack of Fusion (LoF) pores - Influence of Pore Geometry on Strain Localization - 3D Model of LoF pores - Partial validation of the 3D LoF 2 model

Saikumar R Yeratapally↗

Understanding Variability in Mechanical Behavior of Adhesively Bonded Sandwich Joints due to Stochastic Material Damage

A mesoscale progressive damage analysis was applied to the analysis of recently tested adhesively bonded sandwich panels, in which ten nominally identical tension loaded panels failed in three different failure modes, with peakloads ranging from 13.0 –16.1 kips. A parametric finite element model for progressive damage analysis of an adhesively bonded joint (ABJ) considering matrix and fiber damage, and delamination cracks in unidirectional and fabric composite sections of the joint, as well as core crushing, and adhesive fracture was developed. The model was developed using Abaqus/Explicit and utilized continuum damage mechanics material models for intralaminar damage in the facesheet and doubler plies, cohesive elements for delamination and adhesive debonding, and discretized cells considering plasticity to model crushing of the aluminum honeycomb core. Analysis predictions obtained with a pristine model agreed well with the average experimental peak load, strain in the joint, and post-test damage states. Then, various methods to incorporate stochastic material variability into ABJ model were evaluated. These methods included simulation of pre-existing matrix damage, pre-existing adhesive porosity, and uniform modification of adhesive properties. These material and manufacturing defects changed the damage mode predictions in some cases. The analysis of stochastic strength due to the considered defects revealed unintuitive damage mode interaction in the ABJ, explaining some structure-property relationships observed experimentally.

Richard Larson↗

Chemistry of Ionic Silver and Implications for Design of Potable Water Systems

Ionic silver (Ag+) at approximately 400 µg/L is proposed as an ingestible biocide for potable water systems in future human spacecraft. This paper investigates the underlying chemistry of the silver ion at potable concentrations and its interactions with other solutes and surfaces. This chemistry evaluation will elucidate ionic silver behavior in potable water systems and enable design optimization to minimize ionic silver depletion during long duration crewed and uncrewed segments of missions. Ionic silver can be lost from the water phase to the water-solid interface via adsorption as the cation and oxidation-reduction reactions with passivation defects. The adsorption and oxidation-reduction reactions of heritage piping materials used on spacecraft – stainless steel 316L, titanium, Inconel 718, and Teflon flex hoses – are considered. Conceptual models of adsorption isotherms and pH adsorption edges are applied to understand the role of pH and the surface-to-volume ratio of pipes and tanks on the partitioning of ionic silver between the aqueous and the solid phase during aging. The effect of repeated exposure-aging to an Ag+ containing solution of two passivated alloys (316L and Inconel 718) is evaluated to determine if an equilibrium concentration of ionic silver in the potable range is attainable for a given alloy and surface-to-volume ratio. Aging unpassivated and passivated 316L reduced the ionic silver depletion rate relative to first time exposures, but the same beneficial effect was not observed for Inconel 718.

Water↗

Electroluminescence Imaging: A Study in the Impact of Microscopic Surface Defects

Electroluminescence (EL) imaging can be used as a quantitative characterization method for solar cell performance when combined with image processing, allowing for the impact of dust grain size on electroluminescence imaging characteristics to be investigated. Simulating these results via modelling can help to predict what dust grain sizes, if any, will have a greater impact on performance.

photovoltaics↗

Nitrogen Vacancy Centers in Diamond for Stress Sensing Applications: Theory and Experiments

Sensing of stress under high elevated environmental conditions with high resolution has critical importance for range of applications including earth’s subsurface scanning and geological CO2 storage monitoring. Using first principles density functional theory (DFT) approach combined with the theoretical modelling of low energy Hamiltonian, here we investigate a novel approach to detect unprecedented level of pressure by taking advantage of solid-state electron’s spin of Nitrogen vacancy (NV) centers in nanodiamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of diamond supercell hosting a single NV center. A low energy Hamiltonian is developed that includes effect of stress on the energy level of ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict the pressure sensing of up to 0.3 MPa/√Hz. We show superiority of the quantum sensing over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. The proposed quantum stress sensing could be useful to measure earth’s subsurface vibrations. Our results open avenues for development of sensing technology with a high sensitivity and resolution under extreme pressure conditions that potentially has a wider applicability than existing pressure sensing technologies.

Paudel, Hari P.↗

Quantum field theory of topological spin dynamics

Here, we develop a field theory of quantum magnets and magnetic (semi)metals, which is suitable for the analysis of their universal and topological properties. The systems of interest include collinear, coplanar, and general noncoplanar magnets. At the basic level, we describe the dynamics of magnetic moments using smooth vector fields in the continuum limit. Dzyaloshinskii-Moriya interaction is captured by a non-Abelian vector gauge field, and chiral spin couplings related to topological defects appear as higher-rank antisymmetric tensor gauge fields. We distinguish type-I and type-II magnets by their equilibrium response to the non-Abelian gauge flux, and characterize the resulting lattices of skyrmions and hedgehogs, the spectra of spin waves, and the chiral response to external perturbations. The general spin-orbit coupling of electrons is similarly described by non-Abelian gauge fields, including higher-rank tensors related to the electronic Berry flux. Itinerant electrons and local moments exchange their gauge fluxes through Kondo and Hund interactions. Hence, by utilizing gauge fields, this theory provides a unifying physical picture of “intrinsic” and “topological” anomalous Hall effects, spin-Hall effects, and other correlations between the topological properties of electrons and moments. We predict “topological” magnetoelectric effect in materials prone to hosting hedgehogs. Links to experiments and model calculations are provided by deriving the couplings and gauge fields from generic microscopic models, including the Hubbard model with spin-orbit interactions. Much of the formal analysis is generalized to d spatial dimensions in order to access the $π_{d–1}(S^{d–1})$ homotopy classification of the magnetic hedgehog topological defects, and establish the possibility of novel quantum spin liquids that exhibit a fractional magnetoelectric effect. However, we emphasize the form of all results in the physically relevant $\textit{d}$ = 3 dimensions, and discuss a few applications to topological magnetic conductors like Mn 3 Sn and Pr 2 Ir 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling Time-Dependent Surrogates of Additive-Manufactured Nuclear Fuels Processes

Additive manufacturing (AM) technology is being increasingly adopted in a wide variety of application areas for its ability to rapidly produce, prototype, and customize designs. Recently, a hybrid AM technique was successfully developed at Idaho National Laboratory (INL) to manufacture nuclear fuels [1]. Despite the advantages, this AM technique needs optimization due to defects from a highly complex melting and sintering process. The complex metallurgical phenomena during AM processes are strongly related to parameters such as applied laser power, traveling speed, and scan style, which could lead to differences in density, residual stress, crystallographic texture, and mechanical properties. In addition, stochastic variations in laser energy interaction and associated multiscale/multiphysics phenomena cause variations in microstructure evolution and mechanical properties. Currently, researchers at INL are focusing on developing a comprehensive modeling framework, leveraging INL’s simulation tools MOOSE/MARMOT/BISON/RAVEN [2-4] to describe all steps of this AM process across multiple length scales. Although this advanced framework plays a critical role in enabling enhancements to traditional trial and error approaches for design and optimization of nuclear fuel materials, it remains computationally intense, limiting its use in sensitivity and optimization analysis. In this case, an accurate and inexpensive surrogate becomes an effective tool for providing a tractable approximation of the underlying underline physics. Surrogate models generally not based on the physics of a system are purely mathematical models used to capture the relationships between specific system inputs and outputs. Popular approaches, including neural networks [5], response surfaces [6], and subspace-based reduced order models [7], have been applied to a wide range of disciplines, such as nuclear reactor design, aerospace design and automotive design. In this summary, we employ advanced time-dependent surrogate models such as high-dimensional model representation (HDMR) [8] and physics-informed deep neural network (PINNs) [9] to accelerate the design and optimization of AM process.

42 ENGINEERING↗

Modelling uranium dioxide corrosion under repository conditions: A pore-scale study of the chemical and thermal processes

This paper investigates the corrosion behaviors of spent uranium dioxide (UO 2 ) fuel when placed in geological repositories. We performed pore-scale reactive transport simulations of the UO 2 corrosion process in a defective fuel rod with different orientations of breach or fracture on its clad. It is found that the corrosion rate has strong dependency on the breach orientation. The highest corrosion rate of UO 2 is calculated when the angle between the groundwater flow direction and the clad fracture reaches 180°. UO 2 corrosion simulations with different flow rates are compared. The results show the higher flow rate accelerates the corrosion of UO 2 fuel. The effect of pH on the corrosion process is also determined. It is indicated that higher pH can limit the corrosion of UO 2 by reducing the reaction rate. The dependence of reaction rate and time on reactive surface area is explored. Spent fuel with lower surface area demonstrates longer lifetime under corrosion conditions. A numerical model coupling thermal conduction and chemical reactions is developed to assess the impact of temperature on the process of UO 2 corrosion. The results show that higher temperature leads to larger corrosion rates for UO 2 . Here, the predicted reaction rates are higher in comparison with the isothermal results. Hence, our results can help improve the fundamental understanding of UO 2 corrosion in geological repositories for long-term storage of spent nuclear fuels and provide guidance for the safe operations and selection of appropriate repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Theory and experiments join forces to characterize the electrocatalytic interface

Electrocatalysis is gaining impetus as a key technology in fuel cells and for the medium-term energy storage in the context of intermittent, renewable energy sources such as wind and solar power. Furthermore, electrocatalysis promises to convert rather inert molecules such as CO 2 and N 2 into reduced products such as CO and ammonia under relatively mild conditions (1, 2). Harnessing the full power of electrocatalysis is, however, hampered by a lack of understanding of the governing physical and chemical processes at the metal–electrolyte interface. In PNAS, Cheng et al. (3) bring key insight to the characterization of reaction intermediates during CO 2 electroreduction via firstprinciples molecular dynamics modeling. This reaction is timely and has, over the last few years, served as the playground for advanced atomistic modeling of electrocatalysis (4–9).

25 ENERGY STORAGE↗

Generalizable Mechanistic Understanding of Module-Level Light-Moisture and Thermal-Induced Instabilities in CIGS Photovoltaics (Final Report)

The objectives of this project are to identify the root causes of light, heat and humdity induced instabilities in the operation and accelerated testing of commercial Cu(In,Ga)Se 2 [CIGS] photovoltaic modules produced by major module manufacturers (e.g.: Solibro and MiaSolé), correlate them with module degradation/failure modes, and produce accurate service lifetime prediction models.

14 SOLAR ENERGY↗

A simplified framework for prediction of sensor network coverage in real-time structural health monitoring of plate-like structures

In this article, the coverage area prediction of piezoelectric sensor network for detecting a specific type of under-surface crack in plate-like structures is addressed. In particular, this article proposes a simplified framework to estimate the coverage of any given sensor network arrangement when a critical defect is known. Based on numerical results from finite element methods (FEM), a simplified framework to estimate coverage area of any given network arrangement is developed. Using such a simplified framework, one can avoid time-consuming procedure of evaluating numerous FEM models in estimating sensor network coverage. Back-scatter fields of partial cracks are estimated using a proposed function, whose parameters are estimated from the results of a limited number of FEM simulations. The proposed function efficiently predicts the back-scattered field of any combination of transmitters and receivers for a given crack geometry. Superposition is used to estimate the coverage area of an arbitrary piezoelectric (e.g., PZT) sensor network. It is shown that the coverage area of a sensor network depends on both sensor network geometry and defect properties (e.g., crack inclination) and it is not necessarily a linear function of the number of sensors. Furthermore, it is shown that the network arrangement has an important effect on the geometry of the coverage area. Experimental results of a network of 14 PZTs in two clusters confirm the accuracy of the method.

Engineering↗

2D dilaton-gravity, deformations of the minimal string, and matrix models

A large class of two-dimensional dilaton-gravity theories in asymptotically AdS2 spacetimes are holographically dual to a matrix integral, interpreted as an ensemble average over Hamiltonians. Viewing these theories as Jackiw–Teitelboim gravity with a gas of defects, we extend this duality to a broader class of dilaton potentials compared to previous work by including conical defects with small deficit angles. In order to do this we show that these theories are equal to the large p limit of a natural deformation of the (2, p) minimal string theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rapid Tuning of Synchrotron Surrogate Model at the Recycler Ring

The 8 GeV proton-storage Recycler Ring (RR) is essential for reaching megawatt beam intensity goals for the DUNE neutrino beam at Fermilab. Custom shims on each RR permanent magnet were designed to cancel manufacturing defects and bring magnetic fields to the design values. Remaining imperfections cause the observed tune variation vs energy to deviate from what is calculated using the design fields. Using the POUNDERS (“Practical Optimization Using No Derivatives for sums of Squares”) optimization method with Synergia in the loop, we demonstrate rapid convergence to a set of additive, higher-order multipole moments of these magnetic shims which reproduce that observed variation, and show that the convergence advantage grows with the parameter-space dimensionality.

43 PARTICLE ACCELERATORS↗

Session 3: Irradiation and Thermal Stesses - NRC Graphite Behavior Model

Graphite anisotropic microstructure Graphite crystal structure and basal planes Response to irradiation and temperature C-axis and a-axis behavior The effect of porosity Nano-and micro-length scale Microscopic to macroscopic response Material property changes Defect length-scale factors Internal stress build-up Irradiation induced dimensional change Temperature effects Stress increases & property changes

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The Connection between Resonances and Bound States in the Presence of a Coulomb Potential

The connection between resonant metastable states and bound states with changing potential strength in the presence of a Coulomb potential is fundamentally different from the case of short-range potentials. This phenomenon is central to the physics of dissociative recombination of electrons with molecular cations. In this paper, it is verified computationally that there is no direct connection between the resonance pole of the S-matrix and any pole in the bound state spectrum. A detailed analysis is presented of the analytic structure of the scattering matrix, in which the resonance pole remains distinct in the complex k-plane while a new state appears in the bound state spectrum. A formulation of quantum-defect theory is developed based on the scattering matrix, which nonetheless exposes a close analytic relation between the resonant and bound state poles and thereby reveals the connection between quantum-defect theory and analytic S-matrix theory in the complex energy and momentum planes. One-channel and multichannel versions of the expressions with numerical examples for simple models are given, and the formalism is applied to give a unified picture of ab initio electronic structure and scattering calculations for e-O 2 + and e-H 2 + scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗