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DOE OSTI2021

Modulating the Surface Ligand Orientation for Stabilized Anionic Redox in Li‐Rich Oxide Cathodes

Abstract Anionic redox chemistry is emerging as a key concept in the development of high‐energy lithium‐ion batteries, as it enables a nearly doubled charge storage capacity, aiding the development of high‐capacity batteries. However, the anionic reactivity is frequently irreversible from charge to discharge, leading to rapid decay of the capacity and voltage of batteries over long‐term cycling. Although the possibility of controlling the anionic redox reactions by tuning the geometric and electronic structures has recently been proposed, the implementation of this strategy is still a critical challenge. Herein, a strategy is proposed to improve the anionic redox reversibility of a model anionic redox active cathode material, Li 1.2 Ni 0.13 Co 0.13 Mn 0.54 O 2 , by tuning the surface ligand geometry via the growth of a lattice‐compatible spinel LiCoO 2 coating layer on the particle surface. Detailed local structure and first principles investigations reveal that the shape and orientation of the octahedral layer in the host lattice are modified. Accordingly, a two‐band oxygen redox behavior is triggered in the ligand‐orientation‐regulated Li‐rich cathode, leading to enhanced reversibility, and thus, remarkably improved capacity and voltage retention over cycling. This study highlights the importance of controllable ligand orientation, carving a new path for the development and design of Li‐rich cathodes in the future.

Liu, Yanchen↗

DOE OSTI2025

An efficient second-order adaptive procedure for inserting CAD geometries into hexahedral meshes using volume fractions

Here, this paper is concerned with inserting three-dimensional computer-aided design (CAD) geometries into meshes composed of hexahedral elements using a volume fraction representation. An adaptive procedure for doing so is presented. The procedure consists of two steps. The first step performs spatial acceleration using a k-d tree. The second step involves subdividing individual hexahedra in an adaptive mesh refinement (AMR)-like fashion and approximating the CAD geometry linearly (as a plane) at the finest subdivision. The procedure requires only two geometric queries from a CAD kernel: determining whether or not a queried spatial coordinate is inside or outside the CAD geometry and determining the closest point on the CAD geometry’s surface from a given spatial coordinate. We prove that the procedure is second-order accurate for sufficiently smooth geometries and sufficiently refined background meshes. We demonstrate the expected order of accuracy is achieved with several verification tests and illustrate the procedure’s effectiveness for several exemplar CAD geometries.

Adaptive↗

NASA NTRS1994

Illumination in diverse codimensions

This paper derives a model of diffuse and specular illumination in arbitrarily large dimensions, based on a few characteristics of material and light in three-space. It then describes how to adjust for the anomaly of excess brightness in large codimensions. If a surface is grooved or furry, it can be illuminated with a hybrid model that incorporates both the one dimensional geometry (the grooves or fur) and the two dimensional geometry (the surface).

Banks, David C.↗

DOE OSTI2023

CrossLink: Meshing a 3D part from a STEP file [Slides]

This example shows how to use CrossLink to create a mesh for a 3D geometry part read in from a STEP file. A STEP file (Standard for the Exchange of Product data) is a common file format used for 3D modelling that can be written out from a CAD program (e.g., Creo Parametric). Being able to read and mesh STEP file geometries is essential for meshing parts from engineering models. Creating the mesh typically involves: (1) Importing the geometry; (2) Creating geometry groups; (3) Assigning curves and surfaces to the geometry groups; (4) Building a topology; (5) Applying geometric and mesh constraints; and (6) Generating the final mesh. Current issues with this process in CrossLink include: (1) The GUI does not display trimmed surfaces; (2) The user must manually create and assign geometry groups; and (3) The user must be aware of duplicate curves and surfaces from the CAD model.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2000

SmaggIce User Guide

SmaggIce (Surface Modeling And Grid Generation for Iced Airfoils) is one of NASNs aircraft icing research codes developed at the Glenn Research Center. It is a software toolkit used in the process of aerodynamic performance prediction of iced airfoils. It includes tools which complement the 2D grid-based Computational Fluid Dynamics (CFD) process: geometry probing; surface preparation for gridding: smoothing and re-discretization of geometry. Future releases will also include support for all aspects of gridding: domain decomposition; perimeter discretization; grid generation and modification.

Baez, Marivell↗

NASA NTRS1980

The effect of earth's atmosphere on contrast reduction for a nonuniform surface albedo and 'two-halves' field

The paper presents a model for contrast reduction by atmospheric haze developed for the 'two-halves' field of the earth's surface and other geometries of the earth's surface albedo. The model is based on a simplified solution of the equation of radiative transfer in two dimensions, resulting in a method for calculation of the upward zenith intensity in the atmosphere as a function of the distance from the border between the two half planes, for an unabsorbing atmosphere. The adjacency effect between two infinitesimal areas of different albedos is calculated; the resultant simplified solution is used to develop expressions for the line-spread function of the atmosphere and the modulation transfer function. The line-spread function is used to calculate the point spread function, which can be used to compute the intensity above any surface with given spatial dependence of the reflectivity.

Mekler, Y.↗

NASA NTRS1986

Application of the TranAir full-potential code to complete configurations

The TranAir computer code solves the full-potential equation for transonic flow by combining a rectangular box of flow-field grid points with networks of surface panels. Complex geometry is easily represented since surface conforming flow-field grids are not used. Application of TranAir to the F-16A is presented for free-stream Mach numbers of 0.6 and 0.90, at an angle of attack of four degrees.

Erickson, L. L.↗

NASA NTRS1972

An analytical investigation of the impingement jets on curved deflectors

Numerical solutions are obtained for the cases of straight circular jets impinging on axisymmetric curved surfaces and plane jets impinging symmetrically on two-dimensional curved surfaces. These geometries are representative of some types of thrust reversers for transport aircraft. The solutions are based on the assumptions of incompressible and potential flow. The velocity field, pressure distribution at the deflector surface and reverser effectiveness are predicted for deflector turning angles of 15 to 75 deg, deflector width to jet diameter ratios of 1.5 to 2.0, and ratios of deflector clearance to jet diameter of 1.0 to 3.0. Reverser effectiveness is found to be a maximum for a ratio of deflector clearance to jet diameter of about 2.0. The effect of back pressuring due to the presence of the deflector is predicted. Experimental verification of the theoretical predictions is obtained. A compressible solution obtained for a limited number of cases indicates that the incompressible solution is satisfactory for jet exit Mach numbers less than 0.8.

Schnurr, N. M.↗

NASA NTRS1972

An analytical investigation of the impingement of jets on curved deflectors.

Numerical solutions are obtained for the cases of straight circular jets impinging on axisymmetric curved surfaces, and plane jets impinging symmetrically on two-dimensional curved surfaces. These geometries are representative of some types of thrust reversers for transport aircraft. The solutions are based on the assumptions of incompressible and potential flow. The velocity field, pressure distribution at the deflector surface, and reverser effectiveness are predicted for deflector turning angles of 15 to 75 deg, deflector width to jet diameter ratios of 1.5-2.0, and ratios of deflector clearance to jet diameter of 1.0-3.0. Reverser effectiveness is found to be a maximum for a ratio of deflector clearance to jet diameter of about 2.0. The effect of back pressuring resulting from the presence of the deflector is predicted.

Schnurr, N. M.↗

NASA NTRS1979

Arbitrary aircraft-geometry generator

Computer program helps designers to generate detailed configuration geometry with much flexibility in choices of configurations and details of description. Input requirements, program turnaround time, and costs are kept low. It consists of routines that generate fuselage and planar-surface (winglike) geometries and routine that determines true intersection of all components with fuselage.

Edwards, C. L. W.↗

NASA NTRS2003

Axial Surface Mapping of Wrinkle Ridges on Solis Planum, Mars from MOLA Topography: Constraints on Subsurface Blind Thrust Geometry

We undertook axial surface mapping of selected wrinkle ridges on Solis Planum, Mars in order to assess the subsurface geometry of blind thrusts proposed to exist beneath them. This work builds on previous work that defined structural families of wrinkle ridges based on their surface morphology in this region. Although a growing consensus exists for models of wrinkle ridge kinematics and mechanics, a number of current problems remain. These include the origin of topographic offset across the edges of wrinkle ridges, the relationship between broad arches and superposed ridges, the origin of smaller wrinkles, and perhaps most importantly, the trajectory of blind thrusts that underlie wrinkle ridges and accommodate shortening at deeper crustal levels. We are particularly interested in defining the depths at which blind thrusts flatten under wrinkle ridges in order to provide constraints on the brittle-ductile transition during Early Hesperian time. We also seek to test whether wrinkle ridges on Solis Planum develop above reactivated faults or newly formed ones.

Vidal, A.↗

DOE OSTI2020

Effect of Surface Texture on Pinhole Formation in SiO x -Based Passivated Contacts for High-Performance Silicon Solar Cells

High-efficiency silicon solar cells rely on some form of passivating contact structure to reduce recombination losses at the crystalline silicon surface and losses at the metal/Si contact interface. One such structure is polycrystalline silicon (poly-Si) on oxide, where heavily doped poly-Si is deposited on a SiO x layer grown directly on the crystalline silicon (c-Si) wafer. Depending on the thickness of the SiO x layer, the charge carriers can cross this layer by tunneling (<2 nm SiO x thickness) or by direct conduction through disruptions in the SiOx, often referred to as pinholes, in thicker SiO x layers (>2 nm). In this work, we study structures with tunneling- or pinhole-like SiO x contacts grown on pyramidally textured c-Si wafers and expose variations in the SiOx layer properties related to surface morphology using electron-beam-induced current (EBIC) imaging. Using EBIC, we identify and mark regions with potential pinholes in the SiO x layer. We further perform high-resolution transmission electron microscopy on the same areas, thus allowing us to directly correlate locally enhanced carrier collection with variations in the structure of the SiO x layer. Our results show that the pinholes in the SiO x layer preferentially form in different locations based on the annealing conditions used to form the device. With greater understanding of these processes and by controlling the surface texture geometry, there is potential to control the size and spatial distribution of oxide disruptions in silicon solar cells with poly-Si on oxide-type contacts; usually, this is a random phenomenon on polished or planar surfaces. Such control will enable us to consistently produce high-efficiency devices with low recombination currents and low junction resistances using this contact structure.

14 SOLAR ENERGY↗

DOE OSTI2025

Effect of LPBF Processing Parameters on Inconel 718 Lattice Structures: Geometrical Characteristics, Surface Morphology, and Mechanical Properties

Laser Powder Bed Fusion (LPBF) enables the additive manufacturing of complex lattice structures. However, the fabrication of lattice structures via LPBF poses challenges in achieving the intended geometrical accuracy due to their inherent complexity. This study investigates the effects of LPBF processing parameters, specifically laser power and scanning speed, on the geometrical characteristics, surface quality, and mechanical behavior of Inconel 718 lattices structures. The results reveal that processing parameters required for the fabrication of near-full dense structures do not translate effectively to lattice configurations, as variations in energy input influence lattice geometry and surface quality. In this work, strut thickness, open-pore size, open-cell porosity, and surface roughness were measured, and the mechanical properties of the lattices were evaluated under shear loading. The findings indicate that lower energy inputs, achieved by reducing laser power and increasing scanning speed, yield porous structures but lead to mechanical degradation. In contrast, high energy inputs lead to lattices with enhanced strength but result in undesirable open-pore blockage and dimensional inaccuracies. These findings provide insights into tailoring LPBF parameters for dimensional accuracy in lattices and correlating the processing parameters to mechanical performance and surface roughness.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Superhydrophilicity of $α$-alumina surfaces results from tight binding of interfacial waters to specific aluminols

Understanding the microscopic driving force of water wetting is challenging and important for design of materials. The relations between structure, dynamics and hydrogen bonds of interfacial water can be investigated using molecular dynamics simulations. Here, contact angles at the alumina (0001) and ($11\bar{2}0$) surfaces are studied using both classical molecular dynamics simulations and experiments. To test the superhydrophilicity, the free energy cost of removing waters near the interfaces are calculated using the density fluctuations method. The strength of hydrogen bonds is determined by their lifetime and geometry. Both surfaces are superhydrophilic and the (0001) surface is more hydrophilic. Interactions between surfaces and interfacial waters promote a templating effect whereby the latter are aligned in a pattern that follows the underlying lattice of the surfaces. Translational and rotational dynamics of interfacial water molecules are slower than in bulk water. Hydrogen bonds between water and both surfaces are asymmetric, water-to-aluminol ones are stronger than aluminol-to-water ones. Molecular dynamics simulations eliminate the impacts of surface contamination when measuring contact angles and the results reveal the microscopic origin of the macroscopic superhydrophilicity of alumina surfaces: strong water-to-aluminol hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Laboratory Measurement of Bidirectional Reflectance of Radiometric Tarps

This experiment measured the reflectance of tarps with ground instruments in order to check radiometric calibration, validate atmospheric correction, and predict at-sensor radiance for satellite instruments. The procedure of this experiment is as follows: 1) Assemble laboratory apparatus to duplicate ground reference measurement geometry and satellite measurement geometry; 2) Measure spectral radiance with Optronics OL 750 double monochromator/spectroradiometer; 3) Measure radiance of NIST-calibrated Spectralon panel irradiated by collimated light at incidence angle of calibrated reflectance (20 deg, 30 deg, 40 deg, or 50 deg), viewing normal to panel surface; 4) Measure radiance of Spectralon panel irradiated at incidence angle equal to solar zenith angle at time of overpass; 5) Calculate reflectance of Spectralon panel irradiated at solar zenith angle, viewing normal to panel surface (ground geometry).

Knowlton, Kelly↗

NASA NTRS2018

A Tutorial for Using the CGT Script Library to Generate and Assemble Overset Meshes

The purpose of this document is to introduce a new user to the procedures for overset CFD analysis by building scripts based on the CGT Script Library. Parameterized inputs are built into the steps of the process which include creation and manipulation of geometry, and surface and volume meshing. In preparation for performing computations in the flow solver, further steps are constructed for specification of inputs for domain connectivity, flow solver boundary conditions, and components for computation of aerodynamic forces/moments. The JCLV rocket will be used as an example geometry for this demonstration.

Script↗

DOE OSTI2023

Modal Analysis of Ultrasonic Spot Welding for Lightweight Metals Joining

Ultrasonic spot welding (USW) represents one of the unique solid-state joining methods for lightweight materials such as magnesium alloy and aluminum alloy. However, the sonotrode vibration may have a detrimental impact on the sheet material and the existing welds, depending on the component geometry and vibration frequency. In this study, a modal analysis tool based on steady-state dynamics was developed for ultrasonic spot welding which features a cyclic load applied to the sheets during the joining process. Through predicting relative motion and shear stress at the faying surfaces, coupon geometry and weld spacing are identified as two major factors that affect the welding reliability and joint quality in USW. The model was validated via welding experiments on aluminum alloy and magnesium alloy and relevant characterization of temperature distribution, joint strength as well as fracture location.

36 MATERIALS SCIENCE↗

NASA NTRS2015

Quantifying Mapping Orbit Performance in the Vicinity of Primitive Bodies

Predicting and quantifying the capability of mapping orbits in the vicinity of primitive bodies is challenging given the complex orbit geometries that exist and the irregular shape of the bodies themselves. This paper employs various quantitative metrics to characterize the performance and relative effectiveness of various types of mapping orbits including terminator, quasi-terminator, hovering, pingpong, and conic-like trajectories. Metrics of interest include surface area coverage, lighting conditions, and the variety of viewing angles achieved. The metrics discussed in this investigation are intended to enable mission designers and project stakeholders to better characterize candidate mapping orbits during preliminary mission formulation activities.The goal of this investigation is to understand the trade space associated with carrying out remotesensing campaigns at small primitive bodies in the context of a robotic space mission. Specifically,this study seeks to understand the surface viewing geometries, ranges, etc. that are available fromseveral commonly proposed mapping orbits architectures.

Pavlak, Thomas A.↗