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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 19 records

Composite Nanomechanics: A Mechanistic Properties Prediction

A unique mechanistic theory is described to predict the properties of nanocomposites. The theory is based on composite micromechanics with progressive substructuring down to a nanoscale slice of a nanofiber where all the governing equations are formulated. These equations have been programmed in a computer code. That computer code is used to predict 25 properties of a mononanofiber laminate. The results are presented graphically and discussed with respect to their practical significance. Most of the results show smooth distributions. Results for matrix-dependent properties show bimodal through-the-thickness distribution with discontinuous changes from mode to mode.

Chamis, Christos C.↗

Composite Nanomechanics: A Mechanistic Properties Prediction

A unique mechanistic theory is described to predict the properties of nanocomposites. The theory is based on composite micromechanics with progressive substructuring down to a nanoscale slice of a nanofiber where all the governing equations are formulated. These equations hav e been programmed in a computer code. That computer code is used to predict 25 properties of a mononanofiber laminate. The results are pr esented graphically and discussed with respect to their practical sig nificance. Most of the results show smooth distributions. Results for matrix-dependent properties show bimodal through-the-thickness distr ibution with discontinuous changes from mode to mode.

Chamis, Christos C.↗

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning↗

Thermomechanical Property Prediction of Amorphous and Crystal PEKK via Molecular Dynamics

Traditionally, advanced aerospace composites have been manufactured using thermoset resins. However, recently, thermoplastics have been investigated for use in the manufacturing of composite materials due to their unique manufacturing characteristics. Thermoplastic resins can be reshaped and formed, along with the added benefit of being recyclable, which thermoset resin cannot. Thermoplastic materials undergo a crystallization process during manufacturing which affects the percent crystallinity of the material. The crystallization needs to be understood better to maximize the potential of thermoplastic resins. PEKK is a thermoplastic material with good chemical, thermal, and mechanical loading resistance. PEKK is also a material NASA is interested in for developing new bonded joint technology. The crystalline microstructure of PEKK is at the micrometer length scale, and it is of interest to model the effects of the crystallinity structure on PEKK’s bulk properties. Molecular dynamics (MD) is a simulation tool that allows for property-structure relationships between atomistic structure and nanometer-length portions of a material. This makes MD a useful tool for developing the structure-property relationship of PEKK. However, the micrometer length scale of PEKK’s crystal structure is too large for MD. Thus, a hybrid approach to modeling PEKK’s microstructure is proposed in this work where MD models are built of both the amorphous and crystalline phases of PEKK. The engineering material properties can be obtained using MD at the nanometer length scale. A micromechanics approach can then generate the micrometer length scale of the crystallinity and the effective properties can be homogenized. The objective of this paper is to show the MD model workflow and the MD-predicted properties of PEKK. The properties can then be homogenized with different crystalline percentages to build design graphs that can be used to tailor PEKK for specific composite applications.

poly ether ketone ketone↗

Predicting Properties of Unidirectional-Nanofiber Composites

A theory for predicting mechanical, thermal, electrical, and other properties of unidirectional-nanofiber/matrix composite materials is based on the prior theory of micromechanics of composite materials. In the development of the present theory, the prior theory of micromechanics was extended, through progressive substructuring, to the level of detail of a nanoscale slice of a nanofiber. All the governing equations were then formulated at this level. The substructuring and the equations have been programmed in the ICAN/JAVA computer code, which was reported in "ICAN/JAVA: Integrated Composite Analyzer Recoded in Java" (LEW-17247), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 36. In a demonstration, the theory as embodied in the computer code was applied to a graphite-nanofiber/epoxy laminate and used to predict 25 properties. Most of the properties were found to be distributed along the through-the-thickness direction. Matrix-dependent properties were found to have bimodal through-the-thickness distributions with discontinuous changes from mode to mode.

Chamis, Christos C.↗

Methods for predicting properties and tailoring salt solutions for industrial processes

An algorithm developed at Oak Ridge National Laboratory accurately and quickly predicts thermodynamic properties of concentrated aqueous salt solutions. This algorithm is much simpler and much faster than other modeling schemes and is unique because it can predict solution behavior at very high concentrations and under varying conditions. Typical industrial applications of this algorithm would be in manufacture of inorganic chemicals by crystallization, thermal storage, refrigeration and cooling, extraction of metals, emissions controls, etc.

Ally, Moonis R.↗

End-of-Life Optical Property Predictions of White Conductive Thermal Control Coatings through Analysis of On-Orbit and Ground Based Testing Data

New system requirements pertaining to thermal optical properties and coating electrical properties are commonly specified on non-low earth orbit missions. An increasing number of projects are specifying coatings with a surface resistivity of less than lE-9 ohm/square to mitigate electrostatic charge buildup events over a range of operational temperatures. There are a limited number of coatings that. meet these electrical property requirements while having flight derived optical properties in representative environments. Goddard Space Flight Center Code 546, Contamination and Thermal Coatings Group has recently explored the variety of electrically conductive white coatings available through domestic vendors to evaluate properties to meet project requirements in a geostationary orbit. The lack of significant flight data in representative environments required the careful selection of samples in ground based tests to establish end of life thermal properties. Attention must be given to the origin and pedigree of samples used on past on-orbit experiments to insure that the present formulations for the materials are similar and will react in similar manner.

Hasegawa, Mark↗

Aircraft Structural Mass Property Prediction Using Conceptual-Level Structural Analysis

This paper describes a methodology that extends the use of the Equivalent LAminated Plate Solution (ELAPS) structural analysis code from conceptual-level aircraft structural analysis to conceptual-level aircraft mass property analysis. Mass property analysis in aircraft structures has historically depended upon parametric weight equations at the conceptual design level and Finite Element Analysis (FEA) at the detailed design level ELAPS allows for the modeling of detailed geometry, metallic and composite materials, and non-structural mass coupled with analytical structural sizing to produce high-fidelity mass property analyses representing fully configured vehicles early in the design process. This capability is especially valuable for unusual configuration and advanced concept development where existing parametric weight equations are inapplicable and FEA is too time consuming for conceptual design. This paper contrasts the use of ELAPS relative to empirical weight equations and FEA. ELAPS modeling techniques are described and the ELAPS-based mass property analysis process is detailed Examples of mass property stochastic calculations produced during a recent systems study are provided This study involved the analysis of three remotely piloted aircraft required to carry scientific payloads to very high altitudes at subsonic speeds. Due to the extreme nature of this high-altitude flight regime,few existing vehicle designs are available for use in performance and weight prediction. ELAPS was employed within a concurrent engineering analysis process that simultaneously produces aerodynamic, structural, and static aeroelastic results for input to aircraft performance analyses. The ELAPS models produced for each concept were also used to provide stochastic analyses of wing structural mass properties. The results of this effort indicate that ELAPS is an efficient means to conduct multidisciplinary trade studies at the conceptual design level.

Sexstone, Matthew G.↗

Aircraft Structural Mass Property Prediction Using Conceptual-Level Structural Analysis

This paper describes a methodology that extends the use of the Equivalent LAminated Plate Solution (ELAPS) structural analysis code from conceptual-level aircraft structural analysis to conceptual-level aircraft mass property analysis. Mass property analysis in aircraft structures has historically depended upon parametric weight equations at the conceptual design level and Finite Element Analysis (FEA) at the detailed design level. ELAPS allows for the modeling of detailed geometry, metallic and composite materials, and non-structural mass coupled with analytical structural sizing to produce high-fidelity mass property analyses representing fully configured vehicles early in the design process. This capability is especially valuable for unusual configuration and advanced concept development where existing parametric weight equations are inapplicable and FEA is too time consuming for conceptual design. This paper contrasts the use of ELAPS relative to empirical weight equations and FEA. ELAPS modeling techniques are described and the ELAPS-based mass property analysis process is detailed. Examples of mass property stochastic calculations produced during a recent systems study are provided. This study involved the analysis of three remotely piloted aircraft required to carry scientific payloads to very high altitudes at subsonic speeds. Due to the extreme nature of this high-altitude flight regime, few existing vehicle designs are available for use in performance and weight prediction. ELAPS was employed within a concurrent engineering analysis process that simultaneously produces aerodynamic, structural, and static aeroelastic results for input to aircraft performance analyses. The ELAPS models produced for each concept were also used to provide stochastic analyses of wing structural mass properties. The results of this effort indicate that ELAPS is an efficient means to conduct multidisciplinary trade studies at the conceptual design level.

Sexstone, Matthew G.↗

Microstructure Quantification and Random Forest Regression Models for Li4Ti5O12–Ni Property Prediction

All-solid-state structural lithium-ion batteries are sought to enable all-electric propulsion in next generation aerospace concepts through improved safety and systems level weight savings. In this work, the influence of processing conditions on microstructural evolution was evaluated for anode composites of strain-free Li4Ti5O12 and metallic nickel current collector. Beyond size distributions, this study explored methods of quantifying microstructural features that describe changes in the spatial distribution and coalescence of nickel particles as a function of sample composition and sintering conditions. Processing-microstructure-property relationships were described by microstructure quantifiers including nickel particle count per area, nearest neighbor distance distribution, and edge-to-edge distance distribution. Machine learning methods were applied to compare the relative influence of processing conditions and microstructural features on electrical conductivity and mechanical strength to optimize for simultaneous energy storage and load bearing performance. Insights gained from this work inform future evaluation of alternative energy storage materials and microstructures for multifunctional performance, and generation of microstructural descriptors strengthens modeling across length scales.

anode↗

Predicting Properties Of Composite Materials

Micromechanical Combined Stress Analysis (MICSTRAN) computer code provides materials engineers with easy-to-use personal-computer-based software tool to calculate overall properties of composite, given properties of fibers and matrix. Computes overall thermoelastic parameters and stresses by micromechanical analysis. Written in FORTRAN 77.

Naik, Rajiv A.↗

The Prediction Properties of Inverse and Reverse Regression for the Simple Linear Calibration Problem

The calibration of measurement systems is a fundamental but under-studied problem within industrial statistics. The origins of this problem go back to basic chemical analysis based on NIST standards. In today's world these issues extend to mechanical, electrical, and materials engineering. Often, these new scenarios do not provide "gold standards" such as the standard weights provided by NIST. This paper considers the classic "forward regression followed by inverse regression" approach. In this approach the initial experiment treats the "standards" as the regressor and the observed values as the response to calibrate the instrument. The analyst then must invert the resulting regression model in order to use the instrument to make actual measurements in practice. This paper compares this classical approach to "reverse regression," which treats the standards as the response and the observed measurements as the regressor in the calibration experiment. Such an approach is intuitively appealing because it avoids the need for the inverse regression. However, it also violates some of the basic regression assumptions.

Parker, Peter A.↗

The NBS: Processing/Microstructure/Property Relationships in 2024 Aluminum Alloy Plates

As received plates of 2024 aluminum alloy were examined. Topics covered include: solidification segregation studies; microsegregation and macrosegregation in laboratory and commercially cast ingots; C-curves and nondestructive evaluation; time-temperature precipitation diagrams and the relationships between mechanical properties and NDE measurements; transmission electron microscopy studies; the relationship between microstructure and properties; ultrasonic characterization; eddy-current conductivity characterization; the study of aging process by means of dynamic eddy current measurements; and Heat flow-property predictions, property degradations due to improve quench from the solution heat treatment temperature.

Ives, L. K.↗

Agricultural soil moisture experiment, Colby, Kansas 1978: Measured and predicted hydrological properties of the soil

Predictive procedures for developing soil hydrologic properties (i.e., relationships of soil water pressure and hydraulic conductivity to soil water content) are presented. Three models of the soil water pressure-water content relationship and one model of the hydraulic conductivity-water content relationship are discussed. Input requirements for the models are indicated, and computational procedures are outlined. Computed hydrologic properties for Keith silt loam, a soil typer near Colby, Kansas, on which the 1978 Agricultural Soil Moisture Experiment was conducted, are presented. A comparison of computed results with experimental data in the dry range shows that analytical models utilizing a few basic hydrophysical parameters can produce satisfactory data for large-scale applications.

Arya, L. M.↗

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni3(Al,Ti)1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment. We acknowledge funding of the guided design of stronger superalloys for airspace by NASA Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Computational↗