Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Solid modeling”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Geometric modeling for computer aided design

The primary goal of this grant has been the design and implementation of software to be used in the conceptual design of aerospace vehicles particularly focused on the elements of geometric design, graphical user interfaces, and the interaction of the multitude of software typically used in this engineering environment. This has resulted in the development of several analysis packages and design studies. These include two major software systems currently used in the conceptual level design of aerospace vehicles. These tools are SMART, the Solid Modeling Aerospace Research Tool, and EASIE, the Environment for Software Integration and Execution. Additional software tools were designed and implemented to address the needs of the engineer working in the conceptual design environment. SMART provides conceptual designers with a rapid prototyping capability and several engineering analysis capabilities. In addition, SMART has a carefully engineered user interface that makes it easy to learn and use. Finally, a number of specialty characteristics have been built into SMART which allow it to be used efficiently as a front end geometry processor for other analysis packages. EASIE provides a set of interactive utilities that simplify the task of building and executing computer aided design systems consisting of diverse, stand-alone, analysis codes. Resulting in a streamlining of the exchange of data between programs reducing errors and improving the efficiency. EASIE provides both a methodology and a collection of software tools to ease the task of coordinating engineering design and analysis codes.

Schwing, James L.↗
NASA NTRS1987

Geometrical and topological issues in octree based automatic meshing

Finite element meshes derived automatically from solid models through recursive spatial subdivision schemes (octrees) can be made to inherit the hierarchical structure and the spatial addressability intrinsic to the underlying grid. These two properties, together with the geometric regularity that can also be built into the mesh, make octree based meshes ideally suited for efficient analysis and self-adaptive remeshing and reanalysis. The element decomposition of the octal cells that intersect the boundary of the domain is discussed. The problem, central to octree based meshing, is solved by combining template mapping and element extraction into a procedure that utilizes both constructive solid geometry and boundary representation techniques. Boundary cells that are not intersected by the edge of the domain boundary are easily mapped to predefined element topology. Cells containing edges (and vertices) are first transformed into a planar polyhedron and then triangulated via element extractor. The modeling environments required for the derivation of planar polyhedra and for element extraction are analyzed.

Saxena, Mukul↗
DOE OSTI2023

Modeling of Radiative Emission from Shallow Color Centers in Single Crystalline Diamond

Optically active defects in diamond are widely used as bright single-photon sources for quantum sensing, computing, and communication. For many applications, it is useful to place the emitter close to the diamond surface, where the radiative properties of the emitter are strongly modified by its dielectric environment. It is well-known that the radiative power from an electric dipole decreases as the emitter approaches an interface with a lower-index dielectric, leading to an increase in the radiative lifetime. For emitters in crystalline solids, modeling of this effect needs to take into account the crystal orientation and direction of the surface cut, which can greatly impact the emission characteristics. In this paper, a framework for analyzing the emission rates of shallow (<100 nm) defects is provided, in which optical transitions are derived from electric dipoles in a plane perpendicular to their spin axis. The calculations for the depth-dependent radiative lifetime for color centers in (100)-, (110)-, and (111)-cut diamond are presented, which can be extended to other vacancy defects in diamond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Early Career: First-Principles Tools for Nonadiabatic Attosecond Dynamics in Materials

The overarching goal of this project was to develop computer tools for predicting how electrons move in molecules and solids at the attosecond (billionth-of-a-billionth of a second) time scale, during and after interaction with intense and/or high energy laser light. An associated goal was to also determine how X-ray spectroscopy could be used as a probe of these dynamics. The project resulted in multiple methodology developments that allow for these processes to be simulated from first-principles, most notably the use of small bulk-mimicking clusters to model solids and fixes for a deficiency in a commonly used method (time-dependent density functional theory). Additionally, the simulations showed that X-ray absorption peaks can be directly related to the electron density above the absorbing atom, and can thus be used as an intuitive probe of "where the electrons are" at a given time in the system. Collectively, these tools and results expected to be valuable for predicting and interpreting future attosecond experiments, especially for X-ray pump/probe studies at free-electron laser facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Actinyl–Actinyl interactions (AAIs) occur in pentavalent actinide systems, particularly for neptunium (Np), and lead to complex vibrational signals that are challenging to analyze and interpret. Previous studies have focused on neptunyl–neptunyl dimeric species, but trimers and tetramers have been identified as the primary motif for extended topologies observed in solid-state materials. Our hypothesis is that trimeric and tetrameric AAIs lead to the additional signals in the vibrational spectra, but this has yet to be explored systematically. Herein, we investigate three different neptunyl–neptunyl subunits (dimeric, trimeric, tetrameric) and determine the vibrational frequencies of the O=Np=O stretches using both computational and experimental approaches. Density Functional Theory (DFT) was used to identify distinct vibrational motions related to specific neptunyl oligomers and compared to previous literature precedent from Np(V) in HClO 4 and HCl systems. The vibrational behavior of Np(V) in HNO 3 was then evaluated via Raman spectroscopy. As the solution evaporated signals were linked to trimeric and tetrameric models. Solid phases produced in the evaporation include (NpO 2 ) 2 (NO 3 ) 2 (H 2 O) 5 and newly identified crystalline phase, Na(NpO 2 )(NO 3 ) 2 ·4H 2 O (NpNa). Furthermore, the combined computational studies and vibrational analysis provide evidence for unique observable vibrational bands for each polymerized subunit, allowing us to assign spectral features to trimeric and tetrameric models within three different simple anionic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Defect-driven anomalous transport in fast-ion conducting solid electrolytes

We report solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable importance, but remain incomplete. Here, inspired by studies of fluids and biophysical systems, we re-examine anomalous diffusion in the iconic two-dimensional fast-ion conductors, the β- and β"-aluminas. Using large-scale simulations, we reproduce the frequency dependence of alternating-current ionic conductivity data. We show how the distribution of charge-compensating defects, modulated by processing, drives static and dynamic disorder, which lead to persistent sub-diffusive ion transport at macroscopic timescales. We deconvolute the effects of repulsions between mobile ions, the attraction between the mobile ions and charge-compensating defects, and geometric crowding on ionic conductivity. Our quantitative framework based on these model solid electrolytes connects their atomistic defect chemistry to macroscopic performance with minimal assumptions and enables mechanism-driven 'atoms-to-device' optimization of fast-ion conductors.

25 ENERGY STORAGE↗
DOE OSTI2022

Model for the Solid–Liquid Interfacial Free Energy at High Pressures

The free energy involved in the formation of an interface between two phases (e.g., a solid–liquid interface) is referred to as the interfacial free energy. For the case of solidification, the interfacial free energy dictates the height of the energy barrier required to nucleate stable clusters of the newly forming solid phase and is essential for producing an accurate solidification kinetics model using classical nucleation theory (CNT)-based methods. While various methods have been proposed for modeling the interfacial free energy for solid–liquid interfaces in prior literature, many of these formulations involve making restrictive assumptions or approximations, such as the system being at or near equilibrium (i.e., the system temperature is approximately equal to the melt temperature) or that the system is at pressures close to atmospheric. However, these approximations and assumptions may break down in highly non-equilibrium situations, such as in dynamic-compression experiments where metastable liquids that are undercooled by hundreds of kelvin or over-pressurized by several gigapascals or more are formed before eventually solidifying. We derive a solid–liquid interfacial free-energy model for such high-pressure conditions by considering the enthalpies of interactions between pairs of atoms or molecules. We also consider the contribution of interface roughness (disordering) by incorporating a multilayer interface model known as the Temkin n-layer model. Our formulation is applicable to a diverse variety of materials, and we demonstrate it by developing models specifically for two different materials: water and gallium. We apply our interfacial free-energy formulation to CNT-based kinetics simulations of several suites of dynamic-compression experiments that cause liquid water to solidify to the high-pressure solid polymorph ice VII and have found good agreement to the observed kinetics with only minor empirical fitting.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Text-mined dataset of solid-state syntheses with impurity phases using Large Language Model

Solid-state synthesis is widely used to obtain various inorganic materials, such as battery materials and bulk thermoelectrics. Despite its prevalence, the process remains challenging due to the lack of a general theory and well-understood underlying reaction mechanisms. While prior works have successfully extracted structured datasets from literature, they often neglect product phase purity or yield. In this work, we construct a solid-state synthesis dataset consisting of 80,806 syntheses extracted with a large language model (LLM), including 18,869 reactions with impurity phase(s). Our dataset not only validates expected thermodynamic trends for impurity phase formation but also identifies challenging cases where impurity phases emerge even when the target phase is significantly more stable.

Lee, Sanghoon↗
DOE OSTI2024

Quantum simulation of an extended Dicke model with a magnetic solid

Abstract The Dicke model describes the cooperative interaction of an ensemble of two-level atoms with a single-mode photonic field and exhibits a quantum phase transition as a function of light–matter coupling strength. Extending this model by incorporating short-range atom–atom interactions makes the problem intractable but is expected to produce new physical phenomena and phases. Here, we simulate such an extended Dicke model using a crystal of ErFeO 3 , where the role of atoms (photons) is played by Er 3+ spins (Fe 3+ magnons). Through terahertz spectroscopy and magnetocaloric effect measurements as a function of temperature and magnetic field, we demonstrated the existence of a novel atomically ordered phase in addition to the superradiant and normal phases that are expected from the standard Dicke model. Further, we elucidated the nature of the phase boundaries in the temperature–magnetic-field phase diagram, identifying both first-order and second-order phase transitions. These results lay the foundation for studying multiatomic quantum optics models using well-characterized many-body solid-state systems.

Marquez Peraca, Nicolas↗
NASA NTRS1981

Modeling of the float zone process

The interaction of heat, mass, and momentum transport in the floating zone method for growing single crystals from the melt is examined. Methods for detailed numerical simulation of the transport phenomena in a floating zone are developed. Results of the calculations are combined with experiments to determine the effects of solidification induced, surface tension driven, and buoyancy driven convection in establishing dopant redistribution in the melt and the roles of heat transfer in crystal and melt and melt/solid interface shape in determining crystal quality. State of the art finite element techniques were developed for calculating the influence of natural convection in the melt on the shape of a melt/crystal interface and dopant segregation in the crystal. These techniques are demonstrated for solidification by the Bridgman technique. Numerical techniques are developed that calculate the shapes of both the melt/solid and melt/gas interfaces simultaneously with the thermal fields in melt and solid. Models for the fluid flows due to the rotation of the feed and crystal rods are completed and the effects of these flows on dopant segregation are studied, especially in the case of zones longer than can be achieved on Earth.

Brown, R. A.↗
DOE OSTI2021

On the prescription of boundary conditions for nonlocal Poisson's and peridynamics models

We introduce a technique to automatically convert local boundary conditions into nonlocal volume constraints for nonlocal Poisson’s and peridynamic models. The proposed strategy is based on the approximation of nonlocal Dirichlet or Neumann data with a local solution obtained by using available boundary, local data. The corresponding nonlocal solution converges quadratically to the local solution as the nonlocal horizon vanishes, making the proposed technique asymptotically compatible. The proposed conversion method does not have any geometry or dimensionality constraints and its computational cost is negligible, compared to the numerical solution of the nonlocal equation. The consistency of the method and its quadratic convergence with respect to the horizon is illustrated by several two-dimensional numerical experiments conducted by meshfree discretization for both the Poisson’s problem and the linear peridynamic solid model.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Program Generates Images Of Solid Surfaces

Solid Surface Modeler (SSM) computer program generates three-dimensional computer models of solid surfaces for use in visual analysis and animation. Provides advanced functions, including Constructive Solid Geometry, Skin Construction, Tube Construction, Material Property Editing, and Texture Map Tools. Allows user to change such attributes as color, reflectivity, smoothing, and position of object easily. Model saved in ASCII or binary format for use in another program or saved in edit format for reloading in SSM. Written in standard C.

Goza, Sharon P.↗
NASA NTRS2012

Application of Benchmark Examples to Assess the Single and Mixed-Mode Static Delamination Propagation Capabilities in ANSYS

The application of benchmark examples for the assessment of quasi-static delamination propagation capabilities is demonstrated for ANSYS. The examples are independent of the analysis software used and allow the assessment of the automated delamination propagation in commercial finite element codes based on the virtual crack closure technique (VCCT). The examples selected are based on two-dimensional finite element models of Double Cantilever Beam (DCB), End-Notched Flexure (ENF), Mixed-Mode Bending (MMB) and Single Leg Bending (SLB) specimens. First, the quasi-static benchmark examples were recreated for each specimen using the current implementation of VCCT in ANSYS . Second, the delamination was allowed to propagate under quasi-static loading from its initial location using the automated procedure implemented in the finite element software. Third, the load-displacement relationship from a propagation analysis and the benchmark results were compared, and good agreement could be achieved by selecting the appropriate input parameters. The benchmarking procedure proved valuable by highlighting the issues associated with choosing the input parameters of the particular implementation. Overall the results are encouraging, but further assessment for three-dimensional solid models is required.

Krueger, Ronald↗
NASA NTRS1990

The experimental evaluation and application of high-temperature solid lubricants

A research program is described which developes an understanding of high-temperature solid lubrication and experimental techniques through the development of a composite lubricant coating system. The knowledge gained through this research was then applied to a specific engineering challenge, the tribology of a sliding seal for hypersonic flight vehicles. The solid lubricant coating is a chromium carbide based composite combined with silver, which acts as a low temperature lubricant, and barium fluoride/calcium fluoride eutectic, which acts as a high-temperature lubricant. This composite coating provides good wear resistance and low friction for sliding contacts from room temperature to over 900 C in reducing or oxidative environments. The specific research on this coating included a composition screening using a foil gas bearing test rig and the use of thin silver films to reduce initial wear using a pin-on-disk test rig. The chemical stability of the materials used was also addressed. This research indicated that soft metallic films and materials which become soft at elevated temperatures are potentially good lubricants. The general results from the experiments with the model solid lubricant coating were then applied to a sliding seal design concept. This seal design requires that a braided ceramic fabric slide against a variety of metal counterface materials at temperatures from 25 to 850 C in an oxidative environment. A pin-on-disk tribometer was used to evaluate the tribological properties of these materials and to develop lubrication techniques. The results indicate that these seal materials must be lubricated to prevent wear and reduce friction. Thin films of silver, gold and calcium fluoride provided lubrication to the sliding materials.

Dellacorte, Christopher↗
DOE OSTI2023

Ionic Liquid-Mediated Scanning Probe Electro-Oxidative Lithography as a Novel Tool for Engineering Functional Oxide Micro- and Nano-Architectures

Functional oxides have extensively been investigated as a promising class of materials in a broad range of innovative applications. Harnessing the novel properties of functional oxides in micro- to nano-scale applications hinges on establishing advanced fabrication and manufacturing techniques able to synthesize these materials in an accurate and reliable manner. Oxidative scanning probe lithography (o-SPL), an atomic force microscopy (AFM) technique based on anodic oxidation at the water meniscus formed at the tip/substrate contact, not only combines the advantages of both “top-down” and “bottom-up” fabrication approaches, but also offers the possibility of fabricating oxide nanomaterials with high patterning accuracy. While the use of self-assembled monolayers (SAMs) broadened the application of o-SPL, significant challenges have emerged owing to the relatively limited number of SAM/solid surface combinations that can be employed for o-SPL, which constrains the ability to control the chemistry and structure of oxides formed by o-SPL. Here, in this work, a new o-SPL technique that utilizes room-temperature ionic liquids (RTILs) as the functionalizing material to mediate the electrochemistry at AFM tip/substrate contacts is reported. The results show that the new IL-mediated o-SPL (IL-o-SPL) approach allows sub-100 nm oxide features to be patterned on a model solid surface, namely steel, with an initiation voltage as low as -2 V. Moreover, this approach enables high tunability of both the chemical state and morphology of the patterned iron oxide structures. Owing to the high chemical compatibility of ILs, which derives from the possibility of synthesizing ILs able to adsorb on a wide variety of solid surfaces, IL-o-SPL can be extended to other material surfaces and provide the opportunity to accurately tailor the chemistry, morphology, and electronic properties within nanoscale domains, thus opening new pathways to the development of novel micro- and nano-architectures for advanced integrated devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental validation of solid oxide fuel cell polarization modeling: An LSM-YSZ/YSZ/Ni-YSZ case study

Polarization modeling based on the measured I-V curves is a useful tool for analyzing SOFC performance and diagnosing performance limitations. Using the polarization model, the overpotential of a cell is usually separated into different polarization contributions, including area specific ohmic polarization, activation polarization, and anodic and cathodic concentration polarizations. In this study, we aim to experimentally validate the accuracy of the polarization model. As a case study, anode-supported cells with LSM-YSZ/YSZ/Ni-YSZ configuration are used. By curve-fitting the I-V curves of a cell tested under different cathode oxygen partial pressures into the polarization model, the contributions of different polarization losses are quantified. To validate the polarization model, independent experiments/studies including electrochemical impedance spectroscopy, cathode kinetics study, ex-situ diffusivity measurement, and tortuosity measurement using 3D reconstructed anode are conducted. The results from polarization modeling and from validation studies are in good agreement, thereby validating the polarization model for SOFC performance analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Cubit v.16.X

SAND2021-3051 O CUBIT is a full-featured software toolkit for robust generation of two- and three-dimensional finite element meshes (grids) and geometry preparation. Its main goal is to reduce the time required to generate meshes - particularly large hex meshes of complicated, interlocking assemblies. It is a solid-modeler-based preprocessor that meshes volumes and surfaces for finite element analysis. CUBIT also includes state-of-the-art smoothing algorithms and provides an extensive suite of tools for geometry decomposition and mesh generation. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Stimpson, Clint↗
DOE OSTI2022

Flow Sensor Test Article (F-STAr) (Design and Fabrication Status Report)

The Flow Sensor Test Article (F-STAr) is a test article currently under construction for the Mechanisms Engineering Test Loop (METL). F-STAr was designed to provide high sodium flowrate capabilities for sensor calibration, component testing, and fluid studies. Figure 1 shows two solid model views of the new test article. F-STAr includes a high-capacity pump that can provide a nominal flowrate of 120 GPM; a test section support structure that can accommodate a wide array of sub-test articles and their instrumentation; and finally, a heating and cooling system to aid in controlling the testing environment. Initially, F-STAr will be configured to test liquid metal flow sensors, specifically field shift sensors like the Eddy Current Flow Sensors (ECFS) based on the RDT C4-7T standard. To test these sensors, two test sections were designed that attempt to model Sodium Fast Reactor (SFR) outlet conditions. Figure 2 shows models of the “Full-Scaled Test Section” (FSTS) that represents a generic SFR fuel handling socket and a “Pseudo-Scaled Test Section” (PSTS) that represents a generic array of scaled fuel handling sockets. While F-STAr will be configured to test ECFS’s, it can also be outfitted to meet other experimental needs. For example, F-STAr could be setup with a test section that includes a fluidic diode or a component test investigating the performance of hydrodynamic bearings. Other test sections include studies of sodium thermal hydraulics like thermal striping. Overall, F-STAr is a flexible test article designed to accommodate many needs. This report will provide a status update on the design and construction of F-STAr. Manufacturing of all components has commenced, and several components have already been completed. These components include the pump and test section assembly stand. Other components, such as the heater, have been completed but were rejected due to the vendor not meeting the requirements of the purchase order. Lastly, the submersible flowmeter and main flange components are under construction, and their status will be reviewed in this report. Overall, most of the F-STAr components and parts will be completed by the end of September 2022.

42 ENGINEERING↗