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Results for “surface shape fitting”

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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Framework for X-ray mirror surface shape fitting

For accurate characterization of grazing-incidence X-ray mirrors, we present a comprehensive framework to fit measured surface shapes (either slope or height) of X-ray mirrors used in synchrotron radiation and free-electron laser facilities. We summarize the closed-form expressions of some typical surface shapes of X-ray mirrors including elliptic cylinders, hyperbolic cylinders, ellipsoids, hyperboloids, and diaboloids. This framework is composed of four layers: definition of standard shapes with closed-form expressions, generation of theoretical surface with pose parameters (six degrees of freedom defining an object's position and orientation relative to a coordinate system), parameter optimization with the ability to select which parameters are fit and which are held constant, and the development of user-friendly fitting function wrappers for particular fitting tasks. A few practical fitting examples are demonstrated to verify the effectiveness of the proposed fitting framework. We discuss the physical meanings of the fitting parameters, and provide several examples using the elliptic cylinder and ellipsoid shapes to highlight some features of the framework. Moreover, we provide the presented framework as open-source codes (MATLAB and Python codes available at https://github.com/nsls2omf/xmf) to the community to encourage academic collaboration and further improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example

Chemical state analysis of a sample surface through fitting bell-shaped curves to x-ray photoelectron spectroscopic polymer data is reviewed using nylon to introduce and discuss aspects of data analysis. Different strategies for modeling chemistry in nylon spectra are presented and in so doing, a case is made to include in published science the design logic and implementation in terms of line shapes and optimization parameter constraints between components in a peak model. Imperfections in line shape relative to the true shape for photoemission lines, when compensated for using constraints to optimization parameters, are shown to provide chemical state information about a sample that justify, for peak models constructed with these limitations, metrics for goodness-of-fit different from those expected for pulse-counted data.

Materials Science↗
DOE OSTI2022

Machine-learning-based automatic small-angle measurement between planar surfaces in interferometer images: A 2D multilayer Laue lenses case

Here, we report a new machine-learning-based approach to automatically measure the small angle between multiple planar surfaces characterized by white light interferometers. By applying an unsupervised clustering algorithm, DBSCAN (Density-Based Spatial Clustering of Applications with Noise), the multiple surfaces in an interferometer image are automatically identified as distinct surfaces. The angles between every two surfaces are then calculated through the surface fitting. This method can be applied to multiple surfaces regardless of their shapes and locations and significantly simplifies the angle measurement procedure. Using the developed method, we have demonstrated a quick and precise angle measurement for the alignment of 2D Multilayer Laue Lenses (MLLs) for the development of high-resolution x-ray microscopy. This automatic, accurate, and robust small-angle measurement method is compatible with widely used white light interferometers and can be further applied to other metrology applications of interferometer results.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Definition of a new (Doniach-Sunjic-Shirley) peak shape for fitting asymmetric signals applied to reduced graphene oxide/graphene oxide XPS spectra

The existence of asymmetry in X-ray photoelectron spectroscopy (XPS) photoemission lines is widely accepted, but line shapes designed to accommodate asymmetry are generally lacking in theoretical justification. Here in this work, we present a new line shape for describing asymmetry in XPS signals that is based on two facts. First, the most widely known line shape for fitting asymmetric XPS signals that has a theoretical basis, referred to as the Doniach-Sunjic (DS) line shape, suffers from a mathematical inconvenience, which is that for asymmetric shapes the area beneath the curve (above the x-axis) is infinite. Second, it is common practice in XPS to remove the inelastically scattered background response of a peak in question with the Shirley algorithm. The new line shape described herein attempts to retain the theoretical virtues of the DS line shape, while allowing the use of a Shirley background, with the consequence that the resulting line shape has a finite area. To illustrate the use of this Doniach-Sunjic-Shirley (DSS) line shape, a set of spectra obtained from varying amounts of graphene oxide (GO) and reduced GO on a patterned, heterogeneous surface are fit and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Modification of conventional peak shapes to accurately represent spectral asymmetry: High-Resolution X-ray photoelectron spectra of [C 4 C 1 Pyrr][NTf 2 ] and [C 8 C 1 Im][NTf 2 ] ionic liquids

X-ray photoelectron spectroscopy (XPS) is one of the most widely used techniques for surface characterization. Analysis of XPS data is challenging and requires the analyst to fit the data with synthetic line shapes to reach physically meaningful interpretations. Experimental spectral envelopes, however, are complex and display asymmetric features that are often ignored or attributed to additional chemical components. The high-resolution XPS spectra of [C 4 C 1 Pyrr][NTf 2 ] and [C 8 C 1 Im][NTf 2 ] all exhibit a degree of asymmetry which is systematically observed at the higher binding energy side of photoemission envelopes. Here, we present the development of a refined fitting procedure for XPS spectra of these ionic liquid-based systems which include (a) Shirley background offset necessary to account for the insulator-like region and (b) spectral asymmetry in C 1s and N 1s regions. Further, Shirley and trapezoid components are applied to compensate for inelastic scattering taking place during electron transitions as high as 7.8 eV above the start of the fitting region in C 1s high-resolution spectrum. To demonstrate the fitness of this model, we present an analysis of a 2:1 mixture of [C 4 C 1 Pyrr][NTf 2 ]: [C 8 C 1 Im][NTf 2 ].

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Contoured PPM-EMAT Design for Ultrasonic Communication On Metallic Pipe Channels

Ultrasonic guided waves can be used as the carriers of information in ultrasonic communication for pipe or plate channels. Permanent Periodic Magnet (PPM) Electromagnetic Acoustic Transducer (EMAT) can potentially provide unique capabilities for a communication system as a non-contact transmitter and receiver, which can selectively generate different modes of shear-horizontal (SH) waves. The SH wave shows the potentials in achieving high bitrate without error in ultrasonic communication. However, when a steel pipe is used as the communication channel, especially one with a radius comparable to the size of the transducer, no guided wave signal can be excited or detected by existing PPM-EMAT's with flat coupling surface. In this paper, a 3D printed magnet holder is designed which can shape the magnet array. Also, the transmitter/receiver coils are made of flexible printed circuit which can fit over the curvature of the pipe channels. The contoured PPM-EMAT transmitter and receiver can conform to the surface of the steel pipe channel in order to generate and detect torsional waves. Experimental tests of signal transmission with PPM-EMAT on a 160cm-long stainless steel pipe determine the optimal frequency for communication to be 916KHz. Information transmission experimental results confirm the validity of contoured PPM-EMAT for communication with a bitrate of 5kbps.

Huang, Xin↗
DOE OSTI2022

Hydrogen Line Shape Uncertainties in White Dwarf Model Atmospheres

For isolated white dwarf (WD) stars, fits to their observed spectra provide the most precise estimates of their effective temperatures and surface gravities. Even so, recent studies have shown that systematic offsets exist between such spectroscopic parameter determinations and those based on broadband photometry. These large discrepancies (10% in T eff , 0.1 M ⊙ in mass) provide scientific motivation for reconsidering the atomic physics employed in the model atmospheres of these stars. Recent simulation work of ours suggests that the most important remaining uncertainties in simulation-based calculations of line shapes are the treatment of 1) the electric field distribution and 2) the occupation probability (OP) prescription. We review the work that has been done in these areas and outline possible avenues for progress.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Biopolymer-Templated Titania Film Formation for Nanostructured Coatings Revealed by Machine Learning-Supported Time-Resolved Analysis

This study presents a machine learning approach to derive the film formation of biopolymer-templated titania nanostructures during spray deposition, in combination with in situ grazing-incidence small-angle X-ray scattering (GISAXS). A neural network trained on synthetic GISAXS data directly predicts domain-size distributions from experimental two-dimensional scattering patterns, capturing the full kinetics of nanostructure evolution with high temporal resolution. The predictions reveal hierarchical size distributions and periodic growth features, consistent with layer-by-layer spray deposition and validated by complementary scanning electron microscopy (SEM) imaging. Quantitative comparison with conventional parametric GISAXS fits shows good qualitative agreement, with systematic differences explained by domain-shape assumptions and resolved by applying a geometric scaling factor. Simulated SEM-like surfaces derived from neural network outputs reproduce the porous, foam-like nanoscale morphology observed experimentally, reinforcing the method’s credibility. This integrated approach enables real-time, nondestructive, statistically averaged monitoring of bulk nanostructure development in functional coatings, offering a scalable methodology to accelerate the characterization and process control of sustainably manufactured nanostructured titania films for energy-related applications such as photocatalysis and photovoltaics.

Heger, JulianEliah↗
DOE OSTI2024

Surface science insight note: A linear algebraic approach to elucidate native films on Fe 3 O 4 surface

Standard materials are often used to obtain spectra that can be compared to those from unknown samples. Spectra measured from these known substances are also used as a means of computing sensitivity factors to allow quantification by X-ray photoelectron spectroscopy (XPS) of less well-defined materials. Spectra from known materials also provide line shapes suitable for inclusion in spectral models which, when fitted to spectra, permit the chemical state for a sample to be assessed. Both types of information depend on isolating photoemission signals from the inelastically scattered signal. In this Insight note, technical issues associated with the use of XPS of as received Fe 3 O 4 powder sample surface are discussed. The Insight note is designed to show how linear algebraic techniques applied to data collected from a sample marketed as pure Fe 3 O 4 powder are used to verify that XPS has been performed on chemistry representative of the sample. The methods described in this Insight note can further be utilized in elucidating complex XPS data obtained from thin films formed or evolved during cyclic/non-steady use of complex (electro)catalyst surfaces, especially in the presence of contaminants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Calorimetric Energies and Chemical Potentials of Metal Atoms in Catalytic Nanoparticles on Oxide and Carbon Supports: Improved Size Dependencies and Adhesion Energies

The chemical potential of metal atoms, μM, in supported metal nanoparticles is an important descriptor related to both the catalytic activity and the stability of the nanoparticles. Here, we derive an expression relating μM to the radius of the particle’s contact area with the support and the adhesion energy at the metal/support interface (E adh ) that assumes the particles have the shape of spherical caps but of arbitrary contact angle with the support (θ c ) and includes an empirical correction for the increase in metal surface energy and adhesion energy with decreasing radius of curvature. We then show that, at any assumed contact angle, we can simultaneously fit previously reported measurements of both calorimetric μ M (from heats of metal vapor adsorption during nanoparticle growth by vapor deposition) versus metal coverage data and the He + low-energy ion scattering (LEIS) intensities for the metal and/or support versus metal coverage (using our recently developed spherical cap model for quantitative LEIS intensities), to determine the particle size versus coverage and E adh . Only one choice of contact angle gives a pair of values for contact angle and E adh , which is consistent with the Young–Dupré equation for the equilibrium shape of a spherical particle. At this equilibrium shape, we then applied this spherical cap model (SCM) to reanalyze microcalorimetric metal chemical potentials and LEIS signals versus coverage data for nine metal/support combinations that were previously analyzed by assuming that the particles had the shape of hemispherical caps, i.e., with a contact angle of 90°. We show that this revised approach gives close agreement with the calorimetric and LEIS data; the best-fit contact angles vary from 64 to 84°, correcting the earlier assumption of 90°. Furthermore, these results provide significant accuracy improvements in particle size versus coverage, metal chemical potential versus size and coverage, metal/support adhesion energies and contact angles for Cu, Ag and Au on CeO 2 (111), Ni on MgO(100), Ag on Fe 3 O 4 (111) and TiO 2 (100), and Ag, Ni and Pd on Ni-supported graphene. This revised approach is much more broadly applicable than the earlier hemispherical cap model (HCM).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

High-Order Mesh Morphing for Boundary and Interface Fitting to Implicit Geometries

Here, we propose a method that morphs high-order meshes such that their boundaries and interfaces coincide/align with implicitly defined geometries. Our focus is particularly on the case when the target surface is prescribed as the zero isocontour of a smooth discrete function. Common examples of this scenario include using level set functions to represent material interfaces in multimaterial configurations, and evolving geometries in shape and topology optimization. The proposed method formulates the mesh optimization problem as a variational minimization of the sum of a chosen mesh-quality metric using the Target-Matrix Optimization Paradigm (TMOP) and a penalty term that weakly forces the selected faces of the mesh to align with the target surface. The distinct features of the method are use of a source mesh to represent the level set function with sufficient accuracy, and adaptive strategies for setting the penalization weight and selecting the faces of the mesh to be fit to the target isocontour of the level set field. We demonstrate that the proposed method is robust for generating boundary- and interface-fitted meshes for curvilinear domains using different element types in 2D and 3D.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Correlations between triaxial shapes and formation history of dark matter haloes

ABSTRACT The shape of dark matter (DM) haloes plays a critical role in constraining cosmology with upcoming large-scale structure surveys. In this paper, we study the correlations between the triaxial shapes and formation histories in DM haloes in the MultiDark Planck 2 N-body cosmological simulation. We find that halo ellipticity is strongly correlated with halo properties that serve as proxies of halo formation history, such as halo concentration and the normalized peak-centroid offset. These correlations are nearly independent of the halo density peak height. We present a simple model for the correlation between halo ellipticity and concentration using conditional abundance matching, and provide fitting formulae for the multidimensional distributions of triaxial halo shape as a function of halo peak height. We apply our halo shape model to gauge the effects of halo ellipticity and orientation bias on the excess surface mass density profiles in cluster-sized haloes. Our model should be useful for exploring the impact of triaxial halo shape on cosmological constraints in upcoming weak lensing surveys of galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The magnetic gradient scale length explains why certain plasmas require close external magnetic coils

Abstract The separation between the last closed flux surface of a plasma and the external coils that magnetically confine it is a limiting factor in the construction of fusion-capable plasma devices. This plasma-coil separation must be large enough so that components such as a breeding blanket and neutron shielding can fit between the plasma and the coils. Plasma-coil separation affects reactor size, engineering complexity, and particle loss due to field ripple. For some plasmas it can be difficult to produce the desired flux surface shaping with distant coils, and for other plasmas it is infeasible altogether. Here, we seek to understand the underlying physics that limits plasma-coil separation and explain why some configurations require close external coils. In this paper, we explore the hypothesis that the limiting plasma-coil separation is set by the shortest scale length of the magnetic field as expressed by the ∇ B tensor. We tested this hypothesis on a database of > 40 stellarator and tokamak configurations. Within this database, the coil-to-plasma distance compared to the minor radius varies by over an order of magnitude. The magnetic scale length is well correlated to the coil-to-plasma distance of actual coil designs generated using the REGCOIL method (Landreman 2017 Nucl. Fusion 57 046003). Additionally, this correlation reveals a general trend that larger plasma-coil separation is possible with a small number of field periods.

Physics↗
DOE OSTI2023

Tailored particles for powder-based additive manufacturing

The present disclosure relates to a plurality of powder particles configured to be joined in an additive manufacturing process to form a part. Each one of the powder particles has a determined three dimensional, non-spherical shape. The plurality of powder particles are further of dimensions enabling fitting individual ones of the powder particles in abutting relationship with one another. At least a subplurality of the powder particles each have a functionalized surface feature to enhance at least one of clustering or separation of the subplurality of powder particles.

Watts, Seth Evan↗
DOE OSTI2021

Composite to metal end fitting joint

A composite torque pipe to metal fitting joint including concentric inner and outer shells formed with respective smooth conical surfaces projecting distally and respectively tapered radially inwardly and radially outwardly to form an annulus expanding in thickness for receipt of a tapered connector ring complementally shaped at one end of a composite pipe and bonded along the interface. The present invention includes selecting the sleeves with the corresponding shells and, forming the torque pipe with the tapered ring and bonding the tapered ring in the annulus.

Leslie, James C.↗
DOE OSTI2026

Modeling Marangoni Convection using a Velocity-Time Relationship

The Waste Treatment and Immobilization Plant (WTP) at the U.S. Department of Energy’s (DOE’s) Handford site is designed to treat 56 million gallons of radioactive waste through vitrification. The melting vessels physical and chemical integrity is essential to maintain, as failure has a high safety and financial penalty. Monofrax® K-3 refractory, the material widely used for the melting vessel, undergoes significant corrosion over time, concentrated at the triple-point junction between the gaseous atmosphere, refractory, and glass melt, producing a characteristic neck-like profile that significantly limits refractory service life. Accurate prediction of the corrosion within the melter can be used to prevent this and extend the lifetime of the melters. A computational fluid dynamics (CFD) model was previously developed, and predicted subsurface refractory corrosion, but failed to predict the neck-line profile observed experimentally. To address this limitation, the glass-melt meniscus geometry at the glass-refractory interface was estimated from experimentally measured neck profiles and wettability experiments. A curve was fitted to the neck profile to identify the triple point location, and the meniscus shape was characterized by a contact angle of 1°. A velocity profile accounting for Marangoni convection-driven corrosion was derived from the estimated meniscus geometry. Surface tension measurements from LORPM14R1 glasses of varying composition were coupled with K-3 coupon dissolution rates to establish a surface tension–time relationship. This analytical velocity-time model was integrated into the existing CFD framework to improve prediction of the neck corrosion profile. Work was done in a computational setting with national collaboration, resulting in professional development through presentational and technical writing growth.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Controlling cantilevered adaptive X-ray mirrors

Modeling the behavior of a prototype cantilevered X-ray adaptive mirror (held from one end) demonstrates its potential for use on high-performance X-ray beamlines. Similar adaptive mirrors are used on X-ray beamlines to compensate optical aberrations, control wavefronts and tune mirror focal distances at will. Controlled by 1D arrays of piezoceramic actuators, these glancing-incidence mirrors can provide nanometre-scale surface shape adjustment capabilities. However, significant engineering challenges remain for mounting them with low distortion and low environmental sensitivity. Finite-element analysis is used to predict the micron-scale full actuation surface shape from each channel and then linear modeling is applied to investigate the mirrors' ability to reach target profiles. Using either uniform or arbitrary spatial weighting, actuator voltages are optimized using a Moore–Penrose matrix inverse, or pseudoinverse, revealing a spatial dependence on the shape fitting with increasing fidelity farther from the mount.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Calibration of Al7075 with Plate-Puncture Predictions

The following details calibration of a material model for Al7075-T6511. This aluminum alloy is commonly used across a host of engineering applications. Owing to its widespread prevalence, there is great benefit in improving simulation predictions for this alloy. In the present effort, a calibration is performed of its elastic-plastic response accounting for both rate and temperature dependence. The calibration is informed by a series of tests that include specimens of different geometries tested at different rates and temperatures. All specimens are derived from the same barstock, 3.5 inches in diameter. The fitted model itself uses an anisotropic, Hill yield surface coupled with a Johnson-Cook hardening model. Failure predictions are had by means of a modified Wilkins failure criterion. Following calibration of the material model, a validation exercise is performed against platepuncture experiments. These experiments include multiple probe shapes, probe diameters, and plate thicknesses. The puncture experiments are replicated in simulation with mesh studies performed to assess uncertainty. Key quantities of interest, notably the absorbed energy up to failure, are compared between simulation and experiment providing a means to assess the suitability of the calibration in puncture simulations.

36 MATERIALS SCIENCE↗