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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A robust interface finite element formulation for modeling brittle material failure problems

Abstract Failure of many brittle materials and structures can be modeled using interface‐oriented finite elements combined with intrinsic cohesive zone models. The discontinuous Galerkin (DG) finite element method provides an innovative framework for modeling brittle crack propagation with zero‐thickness interface elements, which can accommodate extrinsic cohesive laws to avoid the artificial compliance required in intrinsic cohesive models. However, robust formulations and implementations of DG methods are critical in alleviating the well‐known convergence issues for both crack nucleation and propagation with reduced instability. This paper presents a robust interface element formulation by modifying the incomplete interior penalty Galerkin (IIPG) method, which successfully avoids the initial element interface penetration across elements that occurs prior to crack nucleation, and thereby greatly reduces the instability issue as cracks open. We further verified and validated our implementation by using a bar tension test and a beam fracturing benchmark. The robustness of our proposed interface element method was demonstrated by a micromechanics fiber/matrix debonding problem with 64 fibers embedded in a bulk matrix.

Liu, Ruijie↗
NASA NTRS2020

Quasi-Static and Dynamic Analysis of Composite Panels: Challenges in Engineering-Level Commercial Software

In engineering applications, where analysis time and efficiency are essential, analytical models and commercially available finite element (FE) material models are the two mainstream methods used to analyze composite crush scenarios. A reliable numerical model addressing the crushing response of composite materials requires a nonlinear progressive damage analysis which includes appropriate failure mechanisms such as matrix cracking, fragmentation, delamination, and fiber breakage. One might be able to address all these interacting failure responses through implementation/validation of a user defined material model or by utilization of a commercially available model, the latter being the most efficient engineering approach. In this paper, the quasi-static and dynamic crushing response of composite specimens, consisting of a C-channel and a corrugated geometry manufactured with carbon fiber/epoxy matrix fabric, are modeled using the progressive composite damage model within ABAQUS. The novel part of this work, which has not been previously addressed in the literature, is the utilization of a detailed parametric study to optimize composite damage model parameters for a given quasi-static crush simulation in ABAQUS. C-channel experiments were used to calibrate the model and then refine/optimize a set of material parameters that best fit the experimental results. These identical parameters were then used to simulate the crush response of the corrugated channel specimens, thereby making it a pure prediction and not a double recalibration. Next, the dynamic response of both panels were predicted, further confirming the predictive capability of the developed numerical model. The effect of parameter variation on the crush response is fully documented for future use in engineering applications utilizing this specific ABAQUS damage model.

Paria Naghipour↗
DOE OSTI2025

LAROMance Grade 91 Model Integration in NEML2

New reactor designs are targeting higher operating temperatures for increased thermal efficiency when compared to the current fleet of light water reactors. Designing structural components for these high temperature environments with reliable long-term operations requires material models that can accurately capture the deformation mechanisms active in these environments. The LAROMance surrogate material models are based on a database of mechanistic crystal plasticity simulations for high-temperature conditions. Inputs to the LAROMance models reflect the microstructural pedigree of the material, like dislocation densities and precipitate contents. Based on the evolution of these microstructural features, the LAROMance model provides the engineering scale constitutive model response. The LAROMance model was recently parameterized for Grade 91, a high temperature alloy. In the present work, the Grade 91 LAROMance model is implemented in the New Material Model Library, version 2 (NEML2). NEML2 provides a modular way to build material models from smaller blocks and was developed to vectorize the material update to efficiently run on modern computational architectures with graphics processing unit accelerators. NEML2 constitutive models can be used in simulations based on the multiphysics object-oriented simulation environment (MOOSE). This report provides details on the implementation of the Grade 91 LAROMance model in NEML2 and its verification of engineering scale finite element simulations in MOOSE.

42 - ENGINEERING↗
DOE OSTI2025

Experimental Results on SS 304H and 2.25Cr-1Mo in Support of Developing Inelastic Constitutive Models

To address critical data gaps necessary for updating viscoplastic constitutive material models for Class A materials used in inelastic design analysis under the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5, High Temperature Reactors, Oak Ridge National Laboratory (ORNL) conducted experimental studies on stainless steel 304H (SS 304H) and 2¼Cr-1Mo steel (F22), to probe their temperature dependent deformation behaviors. These studies covered a range of temperatures up to the maximum limits specified in Division 5 and are intended to support the development of material models by collaborators at Argonne National Laboratory (ANL).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructural changes and mass transport in cement-based materials: A modeling approach

Highlights: • Concept to relate microstructural changes, mass transport, and chemical reactions in cement-based materials is presented. • Multi-physics modeling approach utilizing an extended version of the PNP equation and the geochemical code IPHREEQC. • Case studies indicate significant changes in mass transport properties due to alterations in the microstructure. • Microstructural changes depend on exposure and interactions between chemical reactions, pore structure, and mass transport. A generic modeling framework is presented to relate microstructural changes, i.e. changes in the pore volume distribution and phase assemblage, and mass transport in cement-based materials. The modeling framework accounts for mass transport and chemical equilibrium between ions in the pore solution and solid hydrates by means of an extended version of the Poisson-Nernst-Planck equation, in which the chemical equilibrium is solved by the external geochemical code IPHREEQC. Results of numerical studies concerning carbonation and leaching of a cement-based material indicate significant changes in mass transport properties due to chemical reactions leading to alterations in the microstructure. The resulting highly non-linear (both spatial and temporal) microstructural changes are thereby depending on the exposure and indicate that interactions between chemical reactions, pore structure changes, and mass transport have to be accounted for as a whole.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Initial Investigation of Cryogenic Wind Tunnel Model Filler Materials

Filler materials are used for surface flaws, instrumentation grooves, and fastener holes in wind tunnel models. More stringent surface quality requirements and the more demanding test environment encountered by cryogenic wind tunnels eliminate filler materials such as polyester resins, plaster, and waxes used on conventional wind tunnel models. To provide a material data base for cryogenic models, various filler materials are investigated. Surface quality requirements and test temperature extremes require matching of coefficients of thermal expansion or interfacing materials. Microstrain versus temperature curves are generated for several candidate filler materials for comparison with cryogenically acceptable materials. Matches have been achieved for aluminum alloys and austenitic steels. Simulated model surfaces are filled with candidate filler materials to determine finishing characteristics, adhesion and stability when subjected to cryogenic cycling. Filler material systems are identified which meet requirements for usage with aluminum model components.

Firth, G. C.↗
DOE OSTI2025

Language models for materials discovery and sustainability: Progress, challenges, and opportunities

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI’s GPT-3.5/4 and the recent release of GPT-4.5, which have sparked a global surge of interest akin to an NLP gold rush. Here, in this article, we offer our perspective on the development and application of NLP and large language models (LLMs) in materials science. We begin by presenting an overview of recent advancements in NLP within the broader scientific landscape, with a particular focus on their relevance to materials science. Next, we examine how NLP can facilitate the understanding and design of novel materials and its potential integration with other methodologies. To highlight key challenges and opportunities, we delve into three specific topics: (i) the limitations of LLMs and their implications for materials science applications, (ii) the creation of a fully automated materials discovery pipeline, and (iii) the potential of GPT-like tools to synthesize existing knowledge and aid in the design of sustainable materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.↗
DOE OSTI2025

A direct-adjoint approach for material point model calibration with application to plasticity

Here, this paper proposes a new approach for the calibration of material parameters in local elastoplastic constitutive models. The calibration is posed as a constrained optimization problem, where the constitutive model evolution equations for a single material point serve as constraints. The objective function quantifies the mismatch between the stress predicted by the model and corresponding experimental measurements. To improve calibration efficiency, a novel direct-adjoint approach is presented to compute the Hessian of the objective function, which enables the use of second-order optimization algorithms. Automatic differentiation is used for gradient and Hessian computations. Two numerical examples are employed to validate the Hessian matrices and to demonstrate that the Newton–Raphson algorithm consistently outperforms gradient-based algorithms such as L-BFGS-B.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Factors Influencing Progressive Failure Analysis Predictions for Laminated Composite Structure

Progressive failure material modeling methods used for structural analysis including failure initiation and material degradation are presented. Different failure initiation criteria and material degradation models are described that define progressive failure formulations. These progressive failure formulations are implemented in a user-defined material model for use with a nonlinear finite element analysis tool. The failure initiation criteria include the maximum stress criteria, maximum strain criteria, the Tsai-Wu failure polynomial, and the Hashin criteria. The material degradation model is based on the ply-discounting approach where the local material constitutive coefficients are degraded. Applications and extensions of the progressive failure analysis material model address two-dimensional plate and shell finite elements and three-dimensional solid finite elements. Implementation details are described in the present paper. Parametric studies for laminated composite structures are discussed to illustrate the features of the progressive failure modeling methods that have been implemented and to demonstrate their influence on progressive failure analysis predictions.

Knight, Norman F., Jr.↗
NASA NTRS1983

Space radiation interaction mechanisms in materials

Models of charged-particle impact under conditions typical of the space environment are reported, with a focus on impact excitation and nuclear reactions, especially for heavy ions. Impact excitation is studied by using a global model for electronic excitation based on formal relations through the classical dielectric function to derive an approximation related to the local plasma (electron density distribution) within the atoms and molecules; and corrections to the model resulting from the nonfluid nature of this plasma are discussed. Nuclear reactions are studied by reducing quantum-mechanical treatment of this general N-body problem to an equivalent two-body problem that is solvable, and by comparing the results with experimental data. The equations for heavy-charged-particle transport are derived and solution techniques demonstrated. Finally, these methods of analysis are applied to study the change in the electrical properties of a GaAs semiconductor for photovoltaic applications; proton damage to GaAs crystals is found to arise from stable replacement defects and to be nonannealable, in contrast to electron-induced damage.

Wilson, J. W.↗
NASA NTRS2010

A Unique Computational Algorithm to Simulate Probabilistic Multi-Factor Interaction Model Complex Material Point Behavior

The Multi-Factor Interaction Model (MFIM) is used to evaluate the divot weight (foam weight ejected) from the launch external tanks. The multi-factor has sufficient degrees of freedom to evaluate a large number of factors that may contribute to the divot ejection. It also accommodates all interactions by its product form. Each factor has an exponent that satisfies only two points--the initial and final points. The exponent describes a monotonic path from the initial condition to the final. The exponent values are selected so that the described path makes sense in the absence of experimental data. In the present investigation, the data used was obtained by testing simulated specimens in launching conditions. Results show that the MFIM is an effective method of describing the divot weight ejected under the conditions investigated.

Chamis, Christos C.↗
DOE OSTI2020

<i>Finite Element Modeling of Biomass Hopper Flow</i>

The hopper is one of the widely used biomass handling devices that channels the bulk biomass from storage to the subsequent handling systems. Although Jenike's approach has been successfully used for hoppers handling grains and other agricultural produces for decades, designing a hopper, ensuring reliable biomass handling is found to be challenging. This study aims to address this engineering problem with alternative constitutive material models concerning the flow behavior of bulk solids. Finite element modeling is an approach that allows for implementing different material models. Underlying constitutive theories of different material models assist in investigating the mechanical behavior of a particulate system, including the flow characteristics of ground biomass. This study demonstrates hopper flow models of two types of biomass, i.e., ground corn stover and Douglas fir, with the Mohr-Coulomb model, which is based on Jenike's approach, modified Cam-Clay model, and Drucker-Prager/Cap model. The modeling results are compared with hopper flow experiments to highlights the advantages and shortfalls of each constitutive biomass flow model.

09 BIOMASS FUELS↗
NASA NTRS2008

Constitutive Soil Properties for Unwashed Sand and Kennedy Space Center

Accurate soil models are required for numerical simulations of land landings for the Orion Crew Exploration Vehicle. This report provides constitutive material models for one soil, unwashed sand, from NASA Langley's gantry drop test facility and three soils from Kennedy Space Center (KSC). The four soil models are based on mechanical and compressive behavior observed during geotechnical laboratory testing of remolded soil samples. The test specimens were reconstituted to measured in situ density and moisture content. Tests included: triaxial compression, hydrostatic compression, and uniaxial strain. A fit to the triaxial test results defines the strength envelope. Hydrostatic and uniaxial tests define the compressibility. The constitutive properties are presented in the format of LS-DYNA Material Model 5: Soil and Foam. However, the laboratory test data provided can be used to construct other material models. The four soil models are intended to be specific to the soil conditions discussed in the report. The unwashed sand model represents clayey sand at high density. The KSC models represent three distinct coastal sand conditions: low density dry sand, high density in-situ moisture sand, and high density flooded sand. It is possible to approximate other sands with these models, but the results would be unverified without geotechnical tests to confirm similar soil behavior.

Thomas, Michael A.↗
NASA NTRS2008

Constitutive Soil Properties for Cuddeback Lake, California and Carson Sink, Nevada

Accurate soil models are required for numerical simulations of land landings for the Orion Crew Exploration Vehicle. This report provides constitutive material modeling properties for four soil models from two dry lakebeds in the western United States. The four soil models are based on mechanical and compressive behavior observed during geotechnical laboratory testing of remolded soil samples from the lakebeds. The test specimens were reconstituted to measured in situ density and moisture content. Tests included: triaxial compression, hydrostatic compression, and uniaxial strain. A fit to the triaxial test results defines the strength envelope. Hydrostatic and uniaxial tests define the compressibility. The constitutive properties are presented in the format of LS-DYNA Material Model 5: Soil and Foam. However, the laboratory test data provided can be used to construct other material models. The four soil models are intended to be specific only to the two lakebeds discussed in the report. The Cuddeback A and B models represent the softest and hardest soils at Cuddeback Lake. The Carson Sink Wet and Dry models represent different seasonal conditions. It is possible to approximate other clay soils with these models, but the results would be unverified without geotechnical tests to confirm similar soil behavior.

Thomas, Michael A.↗
NASA NTRS1976

Effective thermal property improves phase change paint data

The phase-change coating technique presents itself as a valuable tool in determining the heat transfer rate over the surface of small complex wind tunnel models. A numerical technique is described which shows that an effective thermophysical property - the square root of the product of thermal conductivity, density, and specific heat - may significantly improve the accuracy of the phase-change coating technique with allowance for model inhomogeneity and temperature dependency in a transient environment. Results of the measured steady-state variation of the effective thermophysical property with temperature and the effect of surface heating rate on the effective thermophysical property are plotted for a representative homogeneous model material and for an extreme nonhomogeneous model material. The use of an effective thermophysical property to reduce phase-change paint data is recommended. The analysis also confirms that the apparatus described by Corwin and Kramer (1975) can be used to measure directly this effective thermophysical property for use in wind tunnel model heat-transfer measurements.

Drummond, J. P.↗
NASA NTRS2011

Constitutive Soil Properties for Mason Sand and Kennedy Space Center

Accurate soil models are required for numerical simulations of land landings for the Orion Crew Exploration Vehicle (CEV). This report provides constitutive material models for two soil conditions at Kennedy Space Center (KSC) and four conditions of Mason Sand. The Mason Sand is the test sand for LaRC s drop tests and swing tests of the Orion. The soil models are based on mechanical and compressive behavior observed during geotechnical laboratory testing of remolded soil samples. The test specimens were reconstituted to measured in situ density and moisture content. Tests included: triaxial compression, hydrostatic compression, and uniaxial strain. A fit to the triaxial test results defines the strength envelope. Hydrostatic and uniaxial tests define the compressibility. The constitutive properties are presented in the format of LSDYNA Material Model 5: Soil and Foam. However, the laboratory test data provided can be used to construct other material models. The soil models are intended to be specific to the soil conditions they were tested at. The two KSC models represent two conditions at KSC: low density dry sand and high density in-situ moisture sand. The Mason Sand model was tested at four conditions which encompass measured conditions at LaRC s drop test site.

Thomas, Michael A.↗