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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 235 records · Page 13

Accelerating Multiphase Simulations With Denoising Diffusion Model Driven Initializations

This study introduces a hybrid fluid simulation approach that integrates generative diffusion models with physics‐based simulations, aiming at reducing the computational costs of flow simulations while still honoring all the physical properties of interest. Pore‐scale simulations enhance our understanding of applications such as assessing hydrogen and storage efficiency in underground reservoirs. Nevertheless, they are computationally expensive and the presence of non‐unique solutions can require multiple simulations within a single geometry. To overcome the computational cost hurdle, we propose a method that couples generative diffusion models and physics‐based simulations. While training the data‐driven model, we simultaneously generate initial conditions and perform physics‐based simulations using these. This integrated approach enables us to receive real‐time feedback on a single compute node equipped with both CPUs and GPUs. By efficiently managing these processes within a single compute node, we can continuously monitor performance and halt training once the model meets the specified criteria. To test our model, we generate realizations in a real Berea sandstone fracture which shows that our technique is up to 4.4 times faster than commonly used flow simulation initializations.

36 MATERIALS SCIENCE↗

Attempting to Develop the World’s Most Cost-Effective Metal 3D Printing Technology Through Industrial Adoption of a High-Temperature Electro-Magnetic Nozzle for 3D Printing and Computer Numerical Control Integration

This project aimed to make a practical system capable of sustained metal deposition in air engineered with industrial integration and controls. The Al-Ce wire feedstock was tailored with appropriate deposition and solidification properties for direct reactive interface printing (DRIP), and the goal was to integrate onto a Hybrid Manufacturing Technologies system for producing test parts without a controlled environment.

36 MATERIALS SCIENCE↗

VESIcal: An Open-source Thermodynamic Model Engine for Mixed Volatile (H2O-CO2) Solubility in Silicate Melts

Modeling the solubility of volatiles in silicate melts is fundamental to the interpretation of volcanic systems and has implications for magma dynamics, eruption style, and material transport between the mantle, crust, and atmosphere. Recent advancements in computational capabilities and access to computing tools has outpaced the functionality and extensibility of previously available modeling platforms. Here we present VESIcal (Volatile Equilibria and Saturation Index calculator), the first comprehensive modeling tool for H2O, CO2, and mixed (H2O-CO2) solubility in silicate melts that: a) allows users access to seven popular models, with easy inter-comparison between models; b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); c) can process large datasets (1,000’s of samples) automatically; d) can output computed data into an Excel spreadsheet or CSV file for post-modeling analysis; e) integrates plotting capabilities directly within the tool; and f) provides all of this within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python.Here we will provide a demonstration of VESIcal and its capabilities with applications to various volcanic processes affected by volatiles. VESIcal represents the first tool capable of directly comparing multiple solubility models and equations of state. We find that commonly used models predict surprisingly different volatile solubilities, particularly for pure CO2 or mixed CO2-H2O fluids. Even for melt compositions that are well represented in the calibration datasets of multiple models (e.g., MORBs), calculated solubilities for pure CO2 and pure H2O can deviate from one another by factors of >2 leading to 2x deviations in calculated saturation pressures (e.g., 5 to 10 kbar). The solubility of CO2 predicted by different rhyolitic models also differs substantially, overwhelming other sources of uncertainty such as analytical errors on measurements of volatile contents or uncertainties in crustal density profiles. This highlights the importance of model choice when drawing geological conclusions based on volatiles in magmas.

Kayla Iacovino↗

Accelerating Discovery of Atomistic Defects via Machine Learning

The quantification of defects such as vacancies in crystalline structures is a cornerstone of materials science research. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within a crystalline lattice, aiming to expedite detection while improving accuracy. Additionally, we explore the transferability of these ML techniques, identifying characteristics of atomistic imaging data that complicate this task. We show how the integration of ML can drive innovation, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2D materials↗

Switching it up: New mechanisms revealed in wurtzite-type ferroelectrics

Wurtzite-type ferroelectrics have drawn increasing attention due to the promise of better performance and integration than traditional oxide ferroelectrics with semiconductors such as Si, SiC, and III-V compounds. However, wurtzite-type ferroelectrics generally require enormous electric fields, approaching breakdown, to reverse their polarization. The underlying switching mechanism(s), especially for multinary compounds and alloys, remains elusive. Here, we examine the switching behaviors in Al 1-x Sc x N alloys and wurtzite-type multinary candidate compounds we recently computationally identified. We find that switching in these tetrahedrally coordinated materials proceeds via a variety of nonpolar intermediate structures and that switching barriers are dominated by the more-electronegative cations. For Al 1-x Sc x N alloys, we find that the switching pathway changes from a collective mechanism to a lower-barrier mechanism enabled by inversion of individual tetrahedra with increased Sc composition. Our findings provide insights for future engineering and realization of wurtzite-type materials and open a door to understanding domain motion.

36 MATERIALS SCIENCE↗

Unified constitutive material models for nonlinear finite-element structural analysis

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine components with particular application to isotropic materials used for high-pressure stage turbine blades and vanes. Forms or combinations of models independently proposed by Bodner and Walker were considered. These theories combine time-dependent and time-independent aspects of inelasticity into a continuous spectrum of behavior. This is in sharp contrast to previous classical approaches that partition inelastic strain into uncoupled plastic and creep components. Predicted stress-strain responses from these models were evaluated against monotonic and cyclic test results for uniaxial specimens of two cast nickel-base alloys, B1900+Hf and Rene' 80. Previously obtained tension-torsion test results for Hastelloy X alloy were used to evaluate multiaxial stress-strain cycle predictions. The unified models, as well as appropriate algorithms for integrating the constitutive equations, were implemented in finite-element computer codes.

Kaufman, A.↗

Unified constitutive material models for nonlinear finite-element structural analysis

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine components with particular application to isotropic materials used for high-pressure stage turbine blades and vanes. Forms or combinations of models independently proposed by Bodner and Walker were considered. These theories combine time-dependent and time-independent aspects of inelasticity into a continuous spectrum of behavior. This is in sharp contrast to previous classical approaches that partition inelastic strain into uncoupled plastic and creep components. Predicted stress-strain responses from these models were evaluated against monotonic and cyclic test results for uniaxial specimens of two cast nickel-base alloys, B1900+Hf and Rene 80. Previously obtained tension-torsion test results for Hastelloy X alloy were used to evaluate multiaxial stress-strain cycle predictions. The unified models, as well as appropriate algorithms for integrating the constitutive equations, were implemented in finite-element computer codes.

Kaufman, A.↗

FY24 LLNL Laboratory Directed Research and Development (LDRD) Project Accomplishments

Large duration energy storage is the key to couple renewable energy generation with power supply. This project aimed to advance the durability of a low-cost and eco-friendly flow battery technology based on iron chemistry to speed up the technology readiness level rapidly and radically. A novel device which is called “an artificial kidney” was innovated through disruptive research to integrate with the flow battery for rebalancing capacity. Key results at 50 cm2 scale demonstrates that artificial kidney enabled retaining the storage capacity of the flow battery over 100 cycles. Comparison of outcome of this work showing 0% capacity degradation to the state-of-the-art technology corroborates that this novel system is a game changing innovation.

99 GENERAL AND MISCELLANEOUS↗

Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia

Yttria-stabilized zirconia (YSZ) is of interest to the aerospace community, notably for its application as a thermal barrier coating for turbine engine components. In such an application, diffusion of both oxygen ions and cations is of concern. Oxygen diffusion can lead to deterioration of a coated part, and often necessitates an environmental barrier coating. Cation diffusion in YSZ is much slower than oxygen diffusion. However, such diffusion is a mechanism by which creep takes place, potentially affecting the mechanical integrity and phase stability of the coating. In other applications, the high oxygen diffusivity of YSZ is useful, and makes the material of interest for use as a solid-state electrolyte in fuel cells. The kinetic Monte Carlo (kMC) method offers a number of advantages compared with the more widely known molecular dynamics simulation method. In particular, kMC is much more efficient for the study of processes, such as diffusion, that involve infrequent events. We describe the results of kinetic Monte Carlo computer simulations of oxygen and cation diffusion in YSZ. Using diffusive energy barriers from ab initio calculations and from the literature, we present results on the temperature dependence of oxygen and cation diffusivity, and on the dependence of the diffusivities on yttria concentration and oxygen sublattice vacancy concentration. We also present results of the effect on diffusivity of oxygen vacancies in the vicinity of the barrier cations that determine the oxygen diffusion energy barriers.

Good, Brian↗

Conceptual Integration Studies of Localized Active Flow Control on the Wing of a Commercial Aircraft

A study of conceptual integration and performance of localized active flow control technology onto wings of short-to-medium-range project passenger airplanes is summarized. Using predicted aerodynamic performance improvement opportunities on a computational fluid dynamics reference aircraft, this paper presents the estimated performance opportunities for conceptual implementation of studied wing localized active flow control technology for low-speed (takeoff and landing) application on a Project Research Aircraft configuration. Using conceptual active flow control systems and structural integration weight penalties for studied concepts, potential relevant net performance benefits can be obtained with reliable active flow control in takeoff and landing. The conceptual integration study identifies potential localized wing active flow control application opportunities for high-lift conditions using energy sources available on modern aircraft. Material benefits are estimated for takeoff and landing configurations for selected localized wing active flow control applications. The study concluded that substantial low-speed Maximum Lift and Lift/Drag related performance improvements may be possible with localized wing high-lift active flow control systems powered by auxiliary power unit, engine bleed, or electrical compressors - with due consideration of integration and weight impacts as well as availability requirements of such systems.

drag reduction↗

Enriched immersed finite element and isogeometric analysis: algorithms and data structures

Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their implementation remains a major challenge due to, among other things, the need to apply nontrivial stabilization schemes and generate custom quadrature rules. This article introduces the robust and computationally efficient algorithms and data structures comprising an immersed finite element preprocessing framework. The input to the preprocessor consists of a background mesh and one or more geometries defined on its domain. The output is structured into groups of elements with custom quadrature rules formatted such that common finite element assembly routines may be used without or with only minimal modifications. The key to the preprocessing framework is the construction of material topology information, concurrently with the generation of a quadrature rule, which is then used to perform enrichment and generate stabilization rules. While the algorithmic framework applies to a wide range of immersed finite element methods using different types of meshes, integration, and stabilization schemes, the preprocessor is presented within the context of the extended isogeometric analysis. This method utilizes a structured B-spline mesh, a generalized Heaviside enrichment strategy considering the material layout within individual basis functions’ supports, and face-oriented ghost stabilization. Using a set of examples, the effectiveness of the enrichment and stabilization strategies is demonstrated alongside the preprocessor’s robustness in geometric edge cases. Additionally, the performance and parallel scalability of the implementation are evaluated.

Computer implementation↗

Probabilistic Micromechanics and Macromechanics for Ceramic Matrix Composites

The properties of ceramic matrix composites (CMC's) are known to display a considerable amount of scatter due to variations in fiber/matrix properties, interphase properties, interphase bonding, amount of matrix voids, and many geometry- or fabrication-related parameters, such as ply thickness and ply orientation. This paper summarizes preliminary studies in which formal probabilistic descriptions of the material-behavior- and fabrication-related parameters were incorporated into micromechanics and macromechanics for CMC'S. In this process two existing methodologies, namely CMC micromechanics and macromechanics analysis and a fast probability integration (FPI) technique are synergistically coupled to obtain the probabilistic composite behavior or response. Preliminary results in the form of cumulative probability distributions and information on the probability sensitivities of the response to primitive variables for a unidirectional silicon carbide/reaction-bonded silicon nitride (SiC/RBSN) CMC are presented. The cumulative distribution functions are computed for composite moduli, thermal expansion coefficients, thermal conductivities, and longitudinal tensile strength at room temperature. The variations in the constituent properties that directly affect these composite properties are accounted for via assumed probabilistic distributions. Collectively, the results show that the present technique provides valuable information about the composite properties and sensitivity factors, which is useful to design or test engineers. Furthermore, the present methodology is computationally more efficient than a standard Monte-Carlo simulation technique; and the agreement between the two solutions is excellent, as shown via select examples.

Murthy, Pappu L. N.↗

Scalability of Cohesive Fatigue Analyses Using Explicit Solvers

A cohesive fatigue law has been integrated into a constitutive material model compatible with an explicit finite element solver. The cohesive fatigue model response is based on engineering approximations of the endurance limit and the Goodman diagram. This approach can predict stress-life diagrams for crack initiation, the Paris law regime, and transient effects of crack initiation and stable tearing. Simplified cyclic loading is utilized so that the applied load(or displacement) corresponds to the peak load of a fatigue cycle. Loads are held constant during fatigue while damage develops with increasing solution increments. An automatically-calculated ratio of fatigue cycles per solution increment controls the rate of damage growth, ensuring that damage growth is modeled with a sufficient minimum number of increments and damage growth advances to a minimum desired extent within the explicit analysis step time. The compatibility with an explicit finite element solver enables the analysis of structures that are computationally intractable for implicit finite element solvers. Scalability studies are conducted for geometrically nonlinear problems involving fiber-reinforced composite structures that exhibit fatigue damage growth of interacting matrix cracks and delaminations

Frank A Leone↗

Impact Simulation of Composite Panels for Aerospace Applications

The aerospace research community has been working towards the development of a comprehensive framework for the design of composite structures at the component, subassembly, assembly, and system levels. Such a framework requires accurate, efficient and easy-to-use mathematical and computational models that are in sync with physical reality. The research work in this paper is designed to help an aerospace structural engineer move towards this goal by simulating dynamic impact to composite panels. First, the existing orthotropic visco-elastic visco-plastic material model in LS-DYNA commercial finite element program, MAT_COMPOSITE_TABULATED_PLASTICITY_DAMAGE (MAT_213) is enhanced with the development and use of rate-dependent damage data. Using state-of-the-art experimental procedures, impact validation test data are created. Second, the versatility of the constitutive model is examined by its ability to simulate a low velocity (27 ft/s, 8 m/s) impact test, and two high velocity impact tests (385–417 ft/s, 117–127 m/s) that straddle the ballistic limit of the projectile and the composite panels. Third, these impact events are modeled using three different finite element types – under-integrated and fully-integrated solid elements, and fully-integrated thin shell elements. Insight into accuracy versus numerical efficiency is gained by comparing the performance of solid versus thin shell elements. The numerical results show that accurate predictions of these impact events can be obtained with reasonable effort and care.

Simulations↗

Structure and Synthesizability of Iron–Sulfur Metal–Organic Frameworks

Sulfur-based metal–organic frameworks (MOFs) and coordination polymers (CPs) are an emerging class of hybrid materials that have received growing attention due to their magnetic, conductive, and catalytic properties with potential applications in electrocatalysis and energy storage. In this work, we report a high-throughput virtual screening protocol to predict the synthesizability of candidate metal–sulfur MOFs/CPs by computing the thermodynamically stable structures resulting from a particular combination of metal cluster, linker, cation, and synthetic conditions. Free energies are computed by using all-atom classical mechanical thermodynamic integration. Low-free-energy structures are refined using ab initio density functional theory, and pair distribution functions and powder X-ray diffraction patterns are calculated to complement and guide experimental structure determination. We validate the computational approach by retrospective predictions of the stable structure produced by experimental syntheses, and a subsequent screen predicts Fe 4 S 4 -BDT–TPP as a new thermodynamically stable one-dimensional (1D) CP comprising a redox-active Fe 4 S 4 cluster, a 1,4-benzenedithiolate (BDT) linker, and a tetraphenylphosphonium (TPP) countercation. Furthermore, this material is experimentally synthesized, and the 1D chain structure of the crystal is confirmed using microcrystal electron diffraction. The computational screening pipeline is generically transferable to neutral and ionic MOFs/CPs comprising arbitrary metal clusters, linkers, cations, and synthetic conditions, and we make it freely available as an open source tool to guide and accelerate the discovery and engineering of novel porous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probabilistic structural analysis to evaluate the structural durability of SSME critical components

NASA Lewis Research Center is currently developing probabilistic structural analysis methods for select Space Shuttle Main Engine (SSME) structural components. Briefly, the deterministic, three-dimensional, inelastic analysis methodology developed under the Hot Section Technology (HOST) and R and T Base Programs is being augmented to accommodate the complex probabilistic loading spectra, the thermoviscoplastic material behavior, and the material degradation associated with the environment of space propulsion system structural components representative of the SSME such as turbine blades, transfer ducts, and liquid-oxygen posts. The development of probabilistic structural analysis methodology consists of the following program elements: (1) composite load spectra; (2) probabilistic structural analysis methods; (3) probabilistic finite element theory - new variational principles; and (4) probabilistic structural analysis application. In addition, the program includes deterministic analysis elements: (1) development of structural tailoring computer codes (SSME/STAEBL); (2) development of dynamic creep buckling/ratcheting theory; (3) evaluation of the dynamic characteristics of single-crystal SSME blades; (4) development of SSME blade damper technology; and (5) development of integrated boundary elements for hotfluid structure interaction.

Chamis, Christos C.↗

Stirling Technology Development at NASA GRC

The Department of Energy, Stirling Technology Company (STC), and NASA Glenn Research Center (NASA Glenn) are developing a free-piston Stirling convertor for a high efficiency Stirling Radioisotope Generator (SRG) for NASA Space Science missions. The SRG is being developed for multimission use, including providing electric power for unmanned Mars rovers and deep space missions. NASA Glenn is conducting an in-house technology project to assist in developing the convertor for space qualification and mission implementation. Recent testing of 55-We Technology Demonstration Convertors (TDCs) built by STC includes mapping of a second pair of TDCs, single TDC testing, and TDC electromagnetic interference and electromagnetic compatibility characterization on a nonmagnetic test stand. Launch environment tests of a single TDC without its pressure vessel to better understand the convertor internal structural dynamics and of dual-opposed TDCs with several engineering mounting structures with different natural frequencies have recently been completed. A preliminary life assessment has been completed for the TDC heater head, and creep testing of the IN718 material to be used for the flight convertors is underway. Long-term magnet aging tests are continuing to characterize any potential aging in the strength or demagnetization resistance of the magnets used in the linear alternator (LA). Evaluations are now beginning on key organic materials used in the LA and piston/rod surface coatings. NASA Glenn is also conducting finite element analyses for the LA, in part to look at the demagnetization margin on the permanent magnets. The world's first known integrated test of a dynamic power system with electric propulsion was achieved at NASA Glenn when a Hall-effect thruster was successfully operated with a free-piston Stirling power source. Cleveland State University is developing a multidimensional Stirling computational fluid dynamics code to significantly improve Stirling loss predictions and assist in identifying convertor areas for further improvements. This paper will update the status and results for these efforts.

Thieme, Lanny G.↗

Stirling Technology Development at NASA GRC

The Department of Energy, Stirling Technology Company (STC), and NASA Glenn Research Center (NASA Glenn) are developing a free-piston Stirling convertor for a high-efficiency Stirling Radioisotope Generator (SRG) for NASA Space Science missions. The SRG is being developed for multimission use, including providing electric power for unmanned Mars rovers and deep space missions. NASA Glenn is conducting an in-house technology project to assist in developing the convertor for space qualification and mission implementation. Recent testing, of 55-We Technology Demonstration Convertors (TDC's) built by STC includes mapping, of a second pair of TDC's, single TDC testing, and TDC electromagnetic interference and electromagnetic compatibility characterization on a nonmagnetic test stand. Launch environment tests of a single TDC without its pressure vessel to better understand the convertor internal structural dynamics and of dual-opposed TDC's with several engineering mounting structures with different natural frequencies have recently been completed. A preliminary life assessment has been completed for the TDC heater head, and creep testing of the IN718 material to be used for the flight convertors is underway. Long-term magnet aging tests are continuing to characterize any potential aging in the strength or demagnetization resistance of the magnets used in the linear alternator (LA). Evaluations are now beginning on key organic materials used in the LA and piston/rod surface coatings. NASA Glenn is also conducting finite element analyses for the LA, in part to look at the demagnetization margin on the permanent magnets. The world's first known integrated test of a dynamic power system with electric propulsion was achieved at NASA Glenn when a Hall-effect thruster was successfully operated with a free-piston Stirling power source. Cleveland State University is developing a multidimensional Stirling computational fluid dynamics code to significantly improve Stirling loss predictions and assist in identifying convertor areas for further improvements. This paper will update the status and results for these efforts.

Thieme, Lanny G.↗