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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 109 records · Page 6

Probabilistic Methods for Structural Reliability and Risk

A probabilistic method is used to evaluate the structural reliability and risk of select metallic and composite structures. The method is a multiscale, multifunctional and it is based on the most elemental level. A multi-factor interaction model is used to describe the material properties which are subsequently evaluated probabilistically. The metallic structure is a two rotor aircraft engine, while the composite structures consist of laminated plies (multiscale) and the properties of each ply are the multifunctional representation. The structural component is modeled by finite element. The solution method for structural responses is obtained by an updated simulation scheme. The results show that the risk for the two rotor engine is about 0.0001 and the composite built-up structure is also 0.0001.

Chamis, Christos C.↗

Probabilistic Methods for Structural Reliability and Risk

A probabilistic method is used to evaluate the structural reliability and risk of select metallic and composite structures. The method is a multiscale, multifunctional and it is based on the most elemental level. A multifactor interaction model is used to describe the material properties which are subsequently evaluated probabilistically. The metallic structure is a two rotor aircraft engine, while the composite structures consist of laminated plies (multiscale) and the properties of each ply are the multifunctional representation. The structural component is modeled by finite element. The solution method for structural responses is obtained by an updated simulation scheme. The results show that the risk for the two rotor engine is about 0.0001 and the composite built-up structure is also 0.0001.

Chamis, Christos C.↗

Floquet engineering of polaritonic amplification in dispersive photonic time crystals

In this study, we investigate the dynamics of dispersive photonic time crystals (PTCs) and their potential applications for controlling light-matter interaction. Using the Lorentz-Drude as dispersive material model, we analyze the effects of periodic modulation of dispersion parameters through both theoretical and numerical analysis, revealing the emergence of hybrid bandgaps from the interaction of polaritonic branches with distinctive characteristics. Our study demonstrates that dispersive PTCs offer novel excitation channels and amplification possibilities, that require lower modulation frequencies compared to nondispersive systems thus alleviating experimental challenges for the realization of PTCs in the optical regime. These findings pave the way for advancements in polaritonic lasing and resonant Raman scattering.

Classical optics↗

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗

Comparison of Models for Ball Bearing Dynamic Capacity and Life

Generalized formulations for dynamic capacity and life of ball bearings, based on the models introduced by Lundberg and Palmgren and Zaretsky, have been developed and implemented in the bearing dynamics computer code, ADORE. Unlike the original Lundberg-Palmgren dynamic capacity equation, where the elastic properties are part of the life constant, the generalized formulations permit variation of elastic properties of the interacting materials. The newly updated Lundberg-Palmgren model allows prediction of life as a function of elastic properties. For elastic properties similar to those of AISI 52100 bearing steel, both the original and updated Lundberg-Palmgren models provide identical results. A comparison between the Lundberg-Palmgren and the Zaretsky models shows that at relatively light loads the Zaretsky model predicts a much higher life than the Lundberg-Palmgren model. As the load increases, the Zaretsky model provides a much faster drop off in life. This is because the Zaretsky model is much more sensitive to load than the Lundberg-Palmgren model. The generalized implementation where all model parameters can be varied provides an effective tool for future model validation and enhancement in bearing life prediction capabilities.

Rolling-element Fatigue↗

A dynamic volumetric heat source model for laser additive manufacturing

Melt pool scale models of laser powder bed fusion (LPBF) offer insights into the process-structure-property relationships in additive manufacturing (AM). These models often neglect physical phenomena such as vapor cavity formation and fluid mechanics to reduce computational demands. Instead, volumetric heat source models are used to represent the effects that these phenomena have on the predicted melt pool dimensions. Generally, the dimensions and effective absorption of the volumetric heat source are calibrated to reproduce melt pool dimensions observed in metallographic cross sections taken from single-track experiments on bare plate. However, the transient nature of LPBF often deviates the melt pool dimensions from the assumed steady-state conditions of single-track experiments, motivating the need for a volumetric heat source model that more generally considers the dynamic relationship between melt pool shape and laser-material interactions. Here, we introduce a two-parameter volumetric heat source model that integrates several existing models into a generalized mathematical expression, providing independent control over the radial heat distribution via the parameter k and the volumetric shape of the heat source via the parameter m. This parameterization enables the calibration of melt pool shape predictions through simultaneous adjustment of these parameters, while keeping the radial heat source dimensions consistent with the experimental spot size (D4σ) and constraining the heat source depth and absorption to physically derived expressions for cavities. Consequently, the proposed volumetric heat source model adapts to changes in the local melt pool conditions due to scanning strategy and part geometry by dynamically adjusting the heat source depth and absorption. We demonstrate the capabilities of the proposed model through comparisons with a collection of experiments from the Additive Manufacturing Benchmark (AMBench).

36 MATERIALS SCIENCE↗

Plasma interactions and surface/material effects

A discussion on plasma interactions and surface/material effects is summarized. The key issues in this area were: (1) the lack of data on the material properties of common spacecraft surface materials; (2) lack of understanding of the contamination and decontamination processes; and (3) insufficient analytical tools to model synergistic phenomena related to plasma interactions. Without an adequate database of material properties, accurate system performance predictions cannot be made. The interdisciplinary nature of the surface-plasma interactions area makes it difficult to plan and maintain a coherent theoretical and experimental program. The shuttle glow phenomenon is an excellent example of an unanticipated, complex interaction involving synergism between surface and plasma effects. Building an adequate technology base for understanding and predicting surface-plasma interactions will require the coordinated efforts of engineers, chemists, and physicists. An interdisciplinary R and D program should be organized to deal with similar problems that the space systems of the 21st century may encounter.

Mandel, M.↗

Unified constitutive materials model development and evaluation for high-temperature structural analysis applications

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine hot section components with particular application to an isotropic material used for combustor liners. Differential forms of models independently developed were considered in this study. These models combine the interactions of time-dependent (creep) and time-independent (plasticity) inelastic behavior of a material. Predicted stress-strain responses from these models were evaluated against cyclic isothermal and nonisothermal test results for uniaxial specimens of a nickel-base superalloy. The unified models were implemented in a nonlinear structural analysis code. Two unique NASA Lewis test facilities were used in the evaluation of the models for complex geometry specimens and evaluation of advanced temperature and high-temperature strain measurement instrumentation. Predicted nonlinear structural responses from one of the models for a flat plate and a segment of a conventional combustor liner are presented.

Thompson, R. L.↗

Developing Multiphysics, Integrated, High-Fidelity, Massively Parallel Computational Capabilities for Fusion Applications Using MOOSE

As the need for fusion as a clean, sustainable, and abundant energy source grows internationally, so does the need for multiphysics, computational tools to model, study, and predict the complex interactions between plasma, materials, and engineering processes. These tools have a crucial role to play in solving scientific and engineering challenges and accelerating fusion energy deployment. To address these needs, modeling capabilities should enable massively parallel, multiphysics, fully integrated high-fidelity simulations of fusion systems. Additional attributes, such as being open source and modular while maintaining high software quality assurance standards will maximize impact by ensuring accessibility for all and wide acceptance, rapid expansion and development, as well as reliability, efficiency, and robustness. In this paper, we describe how the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, which has a track record of success in the fission space thanks to the attributes listed above, can be leveraged in the fusion energy field. We highlight key successes of the MOOSE application in the fission space and describe how MOOSE has been and is being applied to fusion applications in the United States---e.g., Tritium Migration Analysis Program, version 8 (TMAP8), MOOSE Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX)---and the United Kingdom---e.g., AURORA, Achlys, Apollo. These efforts aim to establish a suite of tools that can be further extended to accelerate fusion energy deployment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spin-triplet pairing induced by near-neighbor attraction in the extended Hubbard model for cuprate chain

Abstract In quantum materials, the electronic interaction and the electron-phonon coupling are, in general, two essential ingredients, the combined impact of which may drive exotic phases. Recently, an anomalously strong electron-electron attraction, likely mediated by phonons, has been proposed in one-dimensional copper-oxide chain Ba 2− x Sr x CuO 3+ δ . Yet, it is unclear how this strong near-neighbor attraction V influences the superconductivity pairing in the system. Here we perform accurate many-body calculations to study the extended Hubbard model with on-site Coulomb repulsion U > 0 and near-neighbor attraction V < 0 that could well describe the cuprate chain and likely other similar transition-metal materials with both strong correlations and lattice effects. We find a rich quantum phase diagram containing an intriguing Tomonaga-Luttinger liquid phase — besides the spin density wave and various phase separation phases — that can host dominant spin-triplet pairing correlations and divergent superconductive susceptibility. Upon doping, the spin-triplet superconducting regime can be further broadened, offering a feasible mechanism to realize p -wave superconductivity in realistic cuprate chains.

36 MATERIALS SCIENCE↗

A stochastic damage model for the rupture prediction of a multi-phase solid. I - Parametric studies. II - Statistical approach

A stochastic damage model for predicting the rupture of a brittle multiphase material is developed, based on the microcrack-macrocrack interaction. The model, which incorporates uncertainties in locations, orientations, and numbers of microcracks, characterizes damage by microcracking and fracture by macrocracking. A parametric study is carried out to investigate the change of the stress intensity at the macrocrack tip by the configuration of microcracks. The inherent statistical distribution of the fracture toughness arising from the intrinsic random nature of microcracks is explored using a statistical approach. For this purpose, a computer simulation model is introduced, which incorporates a statistical characterization of geometrical parameters of a random microcrack array.

Lua, Yuan J.↗

NASA LeRC/Akron University Graduate Cooperative Fellowship Program and Graduate Student Researchers Program

The requisite methodology to solve linear and nonlinear problems associated with the static and dynamic analysis of rotating machinery, their static and dynamic behavior, and the interaction between the rotating and nonrotating parts of an engine is developed. Linear and nonlinear structural engine problems are investigated by developing solution strategies and interactive computational methods whereby the man and computer can communicate directly in making analysis decisions. Representative examples include modifying structural models, changing material, parameters, selecting analysis options and coupling with interactive graphical display for pre- and postprocessing capability.

Fertis, D. G.↗

LLaMP v0.1.0

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences, where reliability and reproducibility are crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. LLaMP is a multimodal retrieval-augmented generation (RAG) framework of hierarchical reasoning and acting (ReAct) agents that can dynamically and recursively interact with Materials Project to ground large language models on high-fidelity materials informatics.

Riebesell, Janosh [Lawrence Berkeley National Labo↗

Generalizing the compressible pairwise interaction extended point-particle model

Ejecta physics plays an important role in material interfaces that are impacted by a strong shock wave. When a shock impacts a rough surface of solid material and melts it, the Richtmyer–Meshkov instability grows perturbations on the surface, which can eject particles. After release, the ejecta travel through the post-shock compressible flow. To accurately simulate a large number of ejecta particles, an Euler–Lagrange approach is preferred, which requires modeling the subgrid-scale physics involved with fluid–particle interactions. We generalize the previous work from Hsiao et al. (2023) to consider systems of moving particles subject to any loading shock. The following improvements were made: (1) Particles are allowed to move relative to each other (2) Non-planar shocks are accounted for along with allowing for variable shock speeds. As a result, the generalized algorithm was tested with particle-resolved simulations for canonical test cases. The results of these tests are discussed and analyzed.

97 MATHEMATICS AND COMPUTING↗

Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF

Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) assists in understanding of the mechanisms involved. Thus the reliability of predicting in-space durability of materials based on ground laboratory testing should be improved. A computational model which simulates atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of an assumed mechanistic behavior of atomic oxygen interaction based on in-space atomic oxygen erosion of unprotected polymers and ground laboratory atomic oxygen interaction with protected polymers, prediction of atomic oxygen interaction with protected polymers on LDEF was accomplished. However, the results of these predictions are not consistent with the observed LDEF results at defect sites in protected polymers. Improved agreement between observed LDEF results and predicted Monte Carlo modeling can be achieved by modifying of the atomic oxygen interactive assumptions used in the model. LDEF atomic oxygen undercutting results, modeling assumptions, and implications are presented.

Banks, Bruce A.↗

Updates on the Predictive Materials Modeling Software Tools

Updates on NASA‘s efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. The PMM effort is part of the Entry Systems Modeling (ESM) project under NASA’s Game Changing Development (GCD) program. To reduce the need for extensive testing and accelerate the design cycle process, ESM is developing simulation and modeling tools that enable the characterization of the properties of thermal protection materials and their response to extremely hot plasma. The Porous Microstructure Analysis (PuMA) software has been developed to compute effective material properties and perform material response simulations on digitized microstructures of porous media. PuMA is able to import three-dimensional digital images obtained from X-ray microtomography or to generate artificial microstructures that mimic real materials. PuMA also provides a module for interactive 3D visualizations. Version 3, which was recently released as open-source, includes modules to compute simple morphological properties such as porosity, volume fractions, pore diameter, and specific surface area. Additional capabilities include the determination of effective thermal and electrical conductivity (both radiative and solid conduction - including the ability to simulate local anisotropy for the latter); effective diffusivity and tortuosity from the continuum to the rarefied regime; techniques to determine the local material orientation, as well as mechanical properties (elasticity coefficients), and permeability. Computed properties are then used to inform a macro-scale material response model, such as those implemented in the Porous material Analysis Toolbox based on OpenFOAM (PATO) software developed within ESM. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale, assuming Local Thermal Equilibrium. Recent efforts include the development of a mechanical erosion model as well as a unified model allowing an intrinsic coupling between fluid and material. Comparison to flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI] and Mars 2020 MEDLI2) is critical in order to validate these computational tools. Examples of ablative material response using the code will be presented, including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrated the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains through the use of massively parallel computations.

material modeling↗

Thermo-chemo-mechanical understanding of damage development in porous cementitious materials exposed to sodium chloride under thermal cycling

Interactions between sodium chloride (NaCl) and cementitious materials have shown to facilitate premature deteriorations of concrete in cold environments. NaCl chemically interacts with tri‑calcium aluminate (C{sub 3}A) and monosulfate (AF{sub m}) resulting in a chemical phase change during thermal cycling. The chemical phase change can create damage in porous cementitious materials. Experimental and thermodynamic modeling were conducted in this study to understand the thermo-chemo-physical interactions between NaCl and cementitious materials and identify the source of the chemical phase change. Results indicates that the destructive chemical phase change is the formation of mirabilite (Na{sub 2}SO{sub 4}.10H{sub 2}O). It was found that the phase change temperature of mirabilite is strongly influenced by the concentration of NaCl in the solution. At high concentration NaCl solutions (>10% by mass), mirabilite is formed due to the release of a small amount of sulfate ions from the concrete matrix.

36 MATERIALS SCIENCE↗