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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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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Computationally Guided Design of Polymer-Coated Microparticles as Reusable Materials

Long-duration space exploration missions and sustained lunar or Martian surface operations present greater demands for multifunctional and reusable materials. By scaling down the amount of material to be launched from Earth, both mission cost and risk can be reduced. In this regard, leveraging in-space manufacturing capabilities with reusable feedstock materials is an attractive option, as it will allow for articles to be generated on demand, utilized, and then recycled for additional use. NASA’s Enabling Sustained Presence Using Recyclables (ESPUR) project aims to develop reusable materials using polymer-coated microparticles that are bonded via reversible Diels-Alder reactions, where only modest heat is needed to trigger the reverse reaction and enable reuse. For proof-of-concept demonstration, research is currently focused on the fabrication of epoxy microparticles that contain a copoly(carbonate urethane) coating with maleimide and furan functionalities. Here, we discuss the integration of computational materials modeling approaches to help navigate the large design space in this development effort. We perform molecular dynamics (MD) simulations with atomistic and coarse-grained models of the copolymer, which allow us to evaluate the effects of design parameters like the molecular weight and composition on the molecular interactions and chain dynamics. We show how the properties change with the reversible bonds. We also leverage discrete element method (DEM) simulations to assess how microparticle design parameters like the size ratio and volume fraction can be tuned to increase the packing density and number of microparticle contacts to improve the mechanical properties. Our results demonstrate how computational tools can be used in close collaboration with experimental efforts to accelerate material design.

reusable materials↗
NASA NTRS2001

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

Copland, Evan H.↗
DOE OSTI2018

Dual Phase Synergy Enabled Large Elastic Strains of Nanoinclusions in a Dislocation Slip Matrix Composite

Freestanding nanomaterials (such as nanowires, nanoribbons and nanotubes) are known to exhibit ultra-large elastic strains and ultra-high strengths. However, harnessing their superior intrinsic mechanical properties in bulk composites has proven to be difficult. A recent breakthrough has overcome this difficulty by using a martensitic phase transforming matrix, in which ultra-large elastic strains approaching the theoretical limit is achieved in Nb nanowires embedded in the matrix. This discovery, whereas breaking a long-standing challenge, still limits our ability of harnessing the exceptional properties of nanomaterials and developing ultrahigh strength bulk materials to a narrow selection of phase transforming alloy matrices. In this study, we investigated the possibility to harness the intrinsic mechanical properties of nanoinclusions in conventional dislocation slip matrix based on a principle of synergy between the inclusion and the matrix. The small spacing between the densely populated hard and dislocation-impenetrable nanoinclusions departmentalize the plastic matrix into small domains to effectively impede dislocation motion within the matrix, inducing significant strengthening and large local elastic strains of the matrix, which in turn induced large elastic strains in the nanoinclusions. This dual phase synergy is verified in a Ti 3 Sn inclusions/B2-NiTi(Fe) plastic matrix model materials system. The maximum elastic strain of Ti 3 Sn inclusion obtained in the dislocation slip matrix is comparable to that achieved in a phase transforming matrix. As a result, this finding opens new opportunities for the development of high-strength nanocomposites.

42 ENGINEERING↗
DOE OSTI2016

Resistive switching and voltage induced modulation of tunneling magnetoresistance in nanosized perpendicular organic spin valves

Nanoscale multifunctional perpendicular organic spin valves have been fabricated. The devices based on an La{sub 0.7}Sr{sub 0.3}MnO{sub 3}/Alq3/Co trilayer show resistive switching of up to 4-5 orders of magnitude and magnetoresistance as high as -70% the latter even changing sign when voltage pulses are applied. This combination of phenomena is typically observed in multiferroic tunnel junctions where it is attributed to magnetoelectric coupling between a ferromagnet and a ferroelectric material. Modeling indicates that here the switching originates from a modification of the La{sub 0.7}Sr{sub 0.3}MnO{sub 3} surface. This modification influences the tunneling of charge carriers and thus both the electrical resistance and the tunneling magnetoresistance which occurs at pinholes in the organic layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Comprehensive uncertainty quantification (UQ) for full engineering models by solving probability density function (PDF) equation

This report details a new method for propagating parameter uncertainty (forward uncertainty quantification) in partial differential equations (PDE) based computational mechanics applications. The method provides full-field quantities of interest by solving for the joint probability density function (PDF) equations which are implied by the PDEs with uncertain parameters. Full-field uncertainty quantification enables the design of complex systems where quantities of interest, such as failure points, are not known apriori. The method, motivated by the well-known probability density function (PDF) propagation method of turbulence modeling, uses an ensemble of solutions to provide the joint PDF of desired quantities at every point in the domain. A small subset of the ensemble is computed exactly, and the remainder of the samples are computed with approximation of the driving (dynamics) term of the PDEs based on those exact solutions. Although the proposed method has commonalities with traditional interpolatory stochastic collocation methods applied directly to quantities of interest, it is distinct and exploits the parameter dependence and smoothness of the dynamics term of the governing PDEs. The efficacy of the method is demonstrated by applying it to two target problems: solid mechanics explicit dynamics with uncertain material model parameters, and reacting hypersonic fluid mechanics with uncertain chemical kinetic rate parameters. A minimally invasive implementation of the method for representative codes SPARC (reacting hypersonics) and NimbleSM (finite- element solid mechanics) and associated software details are described. For solid mechanics demonstration problems the method shows order of magnitudes improvement in accuracy over traditional stochastic collocation. For the reacting hypersonics problem, the method is implemented as a streamline integration and results show very good accuracy for the approximate sample solutions of re-entry flow past the Apollo capsule geometry at Mach 30.

42 ENGINEERING↗
DOE OSTI2022

An extrapolation method for strain ranges and hold times in developing the EPP+SMT creep-fatigue design curves for Alloy 617

Experimental and numerical studies in developing the integrated Elastic–Perfectly Plastic (EPP) plus Simplified Model Test (SMT) design methodology, referred to as the EPP+SMT method, continued in FY2022. This report focuses on the methods for extrapolating the EPP+SMT creep-fatigue (CF) design curves at long hold times and low strain ranges. In this study, the available CF failure data on Alloy 617 at 950°C were analyzed to determine a set of CF failure criteria. At very low strain ranges and long hold times, CF failure data are not accessible by experiments because of the extraordinarily long test durations and the inability of the test machines to accurately control these small strain ranges. A CF experimental approach with the concept of block-strain range CF testing protocol was developed. Tests using this protocol were conducted to generate the needed information for calibrating material parameters of the numerical material models. The Time Fraction based method and Dissipated Energy method were used to extrapolate the CF life curves to low strain ranges and long hold times. Based on the new experimental approach and CF life prediction methods, the CF life curves with various hold times were developed for Alloy 617 at 950°C. In addition, an experiment was designed and is being performed to verify the predicted CF curves at 950°C. The extrapolation procedure will be applied at lower temperatures to complete the development of the EPP+SMT CF design curves for Alloy 617 in F2023.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A hereditary integral, transient network approach to modeling permanent set and viscoelastic response in polymers

An efficient numerical framework is presented for modeling viscoelasticity and permanent set of polymers. It is based on the hereditary integral form of transient network theory, in which polymer chains belong to distinct networks each with different natural equilibrium states. Chains continually detach from previously formed networks and reattach to new networks in a state of zero stress. The free energy of these networks is given in terms of the deformation gradient relative to the configuration at which the network was born . A decomposition of the kernel for various free energies allows for a recurrence relationship to be established, bypassing the need to integrate over all time history. The technique is established for both highly compressible and nearly incompressible materials through the use of neo-Hookean, Blatz–Ko, Yeoh, and Ogden-Hill material models. Multiple examples are presented showing the ability to handle rate-dependent response and residual strains under complex loading histories.

Finite element method↗
NASA NTRS2020

Development of High-Performance Graphene-HgCdTe Detector Technology for Mid-Wave Infrared Applications

A high-performance graphene-based HgCdTe detector technology is being developed for sensing over the mid-wave infrared (MWIR) band for NASA Earth Science, defense, and commercial applications. This technology involves the integration of graphene into HgCdTe photodetectors that combines the best of both materials and allows for higher MWIR(2-5 m) detection performance compared to photodetectors using only HgCdTe material. The interfacial barrier between the HgCdTe-based absorber and the graphene layer reduces recombination of photogenerated carriers in the detector. The graphene layer also acts as high mobility channel that whisks away carriers before they recombine, further enhancing the detector performance. Likewise, HgCdTe has shown promise for the development of MWIR detectors with improvements in carrier mobility and lifetime. The room temperature operational capability of HgCdTe-based detectors and arrays can help minimize size, weight, power and cost for MWIR sensing applications such as remote sensing and earth observation, e.g., in smaller satellite platforms. The objective of this work is to demonstrate graphene-based HgCdTe room temperature MWIR detectors and arrays through modeling, material development, and device optimization. The primary driver for this technology development is the enablement of a scalable, low cost, low power, and small footprint infrared technology component that offers high performance, while opening doors for new earth observation measurement capabilities.

Sood, Ashok K.↗
DOE OSTI2019

Hierarchical top-down bottom-up calibration with consideration for uncertainty and inter-scale discrepancy of Peierls stress of bcc Fe

A hierarchical multiscale model of plasticity in single crystal bcc Fe, framed at the mesoscale pertaining to a statistically representative set of dislocations for each slip system, relies on specification of a set of parameters which are informed using both bottom-up (BU) (atomistic) and top-down (TD) (experimental) information. We term this specification process a 'connection' between BU and TD pathways to inform the mesoscale model. The connection is considered in the presence of error, uncertainty, and discrepancy between the models. Furthermore, we expand upon a previously developed reconciled TD and BU calibration method to account for anticipated discrepancy between information from different length scales. The results of a previously formulated likelihood-based connection test of the multiscale model suggest a 'missing link' may be responsible for part of the inter-scale discrepancy. In this case, this link is assumed to be a relation between the unit-process (single dislocation line) of coordinated kink-pair nucleation on a screw dislocation segment and the many-body dislocation process which manifests in the onset of experimentally observed plastic deformation in a single crystal. A physics-informed discrepancy layer is formulated to improve the connection in the presence of additional persistent uncertainties. This physics-informed hypothesis testing is demonstrated as an alternative to fully data-driven search methods, particularly applicable to datasets of limited size that are often encountered in such multiscale material modeling applications. Discrete dislocation dynamics simulations are used to investigate the effect of the Peierls stress on straight screw dislocations and in the operation of Frank–Read sources. Discussion concerns the critical role of uncertainty quantification in providing a basis for this form of incremental hypothesis testing.

42 ENGINEERING↗
DOE OSTI2018

Strain Rate Dependency of Simulated Welding Residual Stresses

In the present work, the influence of taking into consideration the strain rate-dependent nature of steel S355 during a calculation of the welding residual stresses through a finite element simulation is investigated. The Perzyna material model is calibrated using experimental values found in the literature and is introduced to a validated weld simulation model, where the strain rate dependency had not been taken into consideration before this study. The calculated profiles of the welding residual stresses, for strain rate-dependent and independent behavior, are then compared with experimentally measured profiles. The results of this first-step analysis show that taking into consideration strain rate dependency during a welding simulation of the investigated S355 has non-negligible influence on the calculated welding residual stresses.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Sensitivity analysis of the non-linear dynamic viscoplastic response of 2-d structures with respect to material parameters

A computational procedure is presented for evaluating the sensitivity coefficients of the viscoplastic response of structures subjected to dynamic loading. A state of plane stress is assumed to exist in the structure, a velocity strain-Cauchy stress formulation is used, and the geometric non-linearities arising from large strains are incorporated. The Jaumann rate is used as a frame indifferent stress rate. The material model is chosen to be isothermal viscoplasticity, and an associated flow rule is used with a von Mises effective stress. The equations of motion emanating from a finite element semi-discretization are integrated using an explicit central difference scheme with an implicit stress update. The sensitivity coefficients are evaluated using a direct differentiation approach. Since the domain of integration is the current configuration, the sensitivity coefficients of the spatial derivatives of the shape functions must be included. Numerical results are presented for a thin plate with a central cutout subjected to an in-plane compressive loading. The sensitivity coefficients are generated by evaluating the derivatives of the response quantities with respect to Young's modulus, and two of the material parameters characterizing the viscoplastic response. Time histories of the response and sensitivity coefficients, and spatial distributions at selected times are presented.

Kulkarni, Makarand↗
DOE OSTI2025

A Standardized Analysis Process Using Digital Image Correlation to Calculate In Situ Cladding Strain from Modified Burst Tests for Fuel Performance Code Validation

Historical data collection on nuclear fuel cladding materials has focused on generating a statistically significant amount of data to assess the material and its failure behavior. Furthermore, data generated to support material model and failure criteria development were previously posttest evaluations, so a large number of tests was required to gain new understanding. A way to expedite this process is to develop techniques capable of generating large, high-fidelity data sets from a single test with lower uncertainty or quantified uncertainty. One such example of this approach is Oak Ridge National Laboratory’s use of modified burst tests (MBTs) to analyze the mechanical behavior and failure conditions of cladding during a simulated reactivity-initiated accident (RIA). Each test incorporates digital image correlation (DIC) analysis techniques that are used to assess the accumulated strain in situ, as well as eventual cladding failure. This work has been fruitful in defining strain-to-failure conditions for materials like silicon carbide (SiC) fiber–reinforced/SiC matrix composite tubes (SiC/SiC), iron-chromium-aluminum (FeCrAl) alloy tubes, and chromium-coated Zircaloy-4 tubes. However, there are numerous DIC software available, including open-source and proprietary software. The different DIC software use various algorithms to process images and calculate displacement values. Using these different software and algorithms can lead to varying results, and perhaps larger-than-expected uncertainties. In the present study, previously published MBT data encompassing a variety of test conditions were reanalyzed with two different DIC software to assess the variance in the calculated strain results. The data consisted of SiC/SiC, FeCrAl, and chromium-coated Zircaloy-4 tubes. Plots of the calculated strains during the transient revealed good agreement between the two DIC software. The average root-mean-square errors between the two software was 0.20% strain, which is slightly larger than a previously reported error value for these tests. In conclusion, this variance in results is low enough that this analysis method can be used for code validation.

Reactivity-initiated accident↗
NASA NTRS1992

Advanced electromagnetic methods for aerospace vehicles

The Advanced Helicopter Electromagnetics (AHE) Industrial Associates Program continues its research on variety of main topics identified and recommended by the Advisory Task Force of the program. The research activities center on issues that advance technology related to helicopter electromagnetics. While most of the topics are a continuation of previous works, special effort has been focused on some of the areas due to recommendations from the last annual conference. The main topics addressed in this report are: composite materials, and antenna technology. The area of composite materials continues getting special attention in this period. The research has focused on: (1) measurements of the electrical properties of low-conductivity materials; (2) modeling of material discontinuity and their effects on the scattering patterns; (3) preliminary analysis on interaction of electromagnetic fields with multi-layered graphite fiberglass plates; and (4) finite difference time domain (FDTD) modeling of fields penetration through composite panels of a helicopter.

Balanis, Constantine A.↗
DOE OSTI2020

An Overview of the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) Framework

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. This presentation will review and contrast nine current impact assessment methods and describe their granularity, scope, data requirements, and capabilities within the context of identifying regional and sectoral transfers of impacts that could result from transitioning to a circular economy for energy systems. The review of current approaches highlights the need for a new hybrid circularity assessment framework that leverages multiple methods. We describe one such approach: the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework. CELAVI uses system dynamics to model material flows for multiple circular economy pathways, network theory to track the spatial and sectoral flow of functional units across a graph, and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable enough to accommodate multiple energy materials and multiple energy technologies. CELAVI's hybridization of multiple existing methods yields additional capabilities, which may help answer questions about how flows between the technosphere and ecosphere may evolve if the circularity of energy systems is modified.

circular economy↗
DOE OSTI2018

Mechanical properties, deformation behavior and microstructure evolution of Ti-43Al-6Nb-1Mo-1Cr alloys

Highlights: • The alloys exhibit excellent high-temperature tensile properties. • Activation energy of deformation (Q) and n are 571 KJ/mol and 2.765, respectively. • The hot processing maps of strain 0.5 and 0.6 are displayed. • Phase transformations and microstructure evolution are explained in different conditions. • Three types of deformation mechanisms are exhibited at different temperature. - Abstract: The high-temperature properties, microstructure evolution and deformation behavior of a novel Ti-43Al-6Nb-1Mo-1Cr(at.%) alloy were studied in this paper. The ultimate tensile strength (UTS) and elongation (δ) were tested at 800, 850, and 900 °C, in which the excellent strength 551 MPa, 510 MPa, and 382 MPa, and elongation 2.9%, 12.7%, and 16.8% were exhibited, respectively. Isothermal compression tests were carried out in the temperature range of 1100–1250 °C and strain rate range of 0.001–1.0 s{sup − 1}. Based on dynamic materials model (DMM) and phase diagram, dynamic recrystallization mechanism and phase transformation during thermal deformation were clarified and the hot processing maps were calculated. The experimental results show that the values of stress exponent (n) and the apparent deformation activation energy (Q) of Ti-43Al-6Nb-1Mo-1Cr(at.%) were calculated to be 2.77 and 571 KJ/mol. Meanwhile, three various types of microstructure evolution in different deformation conditions were discussed and concluded.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Systematic Assessment of Various Stability/Instability Criteria in Predicting the Hot Deformation-Related Instabilities in Super-304H Stainless Steels

In this study, different existing stability/instability criteria (viz Prasad, Murty, Gegel, Alexander, Jonas, and Semiatin) are used to characterize the hot deformation instabilities of super-304H stainless steel. The instability maps are developed based on flow stress data acquired from uniaxial hot compression tests performed at various temperatures (1173-1423 K) and strain rates (0.001-10 s{sup −1}). The deformation instabilities are further validated through detailed microstructural observations. Flow localization and cracking have been identified as the signature of deformation instabilities in this alloy. The microcracks have been found to be associated with the grain boundary precipitation of coarse (~ 1- to 5-µm-sized) Nb-rich particles (mainly NbC). The instability criteria developed based on dynamic material modeling (i.e., Prasad’s and Murty’s criteria) could accurately predict the formation of microcracks in the entire hot deformation range employed in this study. Albeit the Gegel’s and Alexander’s stability criteria could correctly predict the flow localization, it has overestimated the deformation instabilities at high temperatures (> 1250 K) and low strain rates (≤ 0.1 s{sup −1}). In contrast, Jonas’ and Semiatin’s instability criteria have under-predicted the unstable domains in the studied alloy.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Sensitivity analysis for the dynamic response of viscoplastic shells of revolution

A computational procedure is presented for evaluating the sensitivity coefficients of the dynamic axisymmetric response of viscoplastic shells of revolution. The analytical formulation is based on Reissner's large deformation shell theory with the effects of transverse shear deformation, rotatory inertia and moments turning around the normal to the middle surface included. The material model is chosen to be isothermal viscoplasticity, and an associated flow rule is used with a von Mises effective stress. A mixed formulation is used with the fundamental unknowns consisting of six stress resultants, three generalized displacements and three velocity components. Spatial discretization is performed using finite elements, with discontinuous stress resultants across element interfaces. The temporal integration is performed by using an explicit central difference scheme (leap-frog method) with an implicit constitutive update. The sensitivity coefficients are evaluated using a direct differentiation approach. Numerical results are presented for a spherical cap subjected to step loading, and a circular plate subjected to impulsive loading. The sensitivity coefficients are generated by evaluating the derivatives of the response quantities with respect to thickness, mass density, Young's modulus, and two of the material parameters characterizing the viscoplastic response. Time histories of the response and sensitivity coefficients are presented, along with spatial distributions of these quantities at selected times.

Kulkarni, Makarand↗