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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Regulating Gas Transport in Molecularly Engineered Polymer Membranes (Final Technical Report)

Energy-efficient separation processes are essential for a wide range of applications ranging from clean fuels (e.g., hydrogen purification) and petroleum refining (e.g., natural gas processing) to water purification and carbon capture. Membrane-mediated separations have shown tremendous promise in providing high productivity and high separation efficiency at significantly lower energy consumption, e.g., up to 90% less energy cost than traditional thermally driven processes such as distillation. Polymeric membranes–the dominant separation membrane materials–have yet to reach their full potential due to their limitations in long-term durability (e.g., productivity loss over the period of their lifetime due to physical aging) or insufficient stability under harsh conditions (e.g., high temperature, chemically complex feeds). This research seeks to establish a new paradigm in polymer membrane material design by harnessing crosslinked model networks with well-defined yet finely tailorable microstructure to facilitate fast and selective gas transport and simultaneously enhance membrane stability. Unlike traditional randomly crosslinked polymers, which suffer from structural inconsistencies and consequently suboptimal gas separation performance, crosslinked model network membranes prepared via a precisely controlled end-linking process enables the creation of previously unattainable microstructure tunability, which, in turn, results in versatile crosslinked membranes with high separation performance that meet the needs of various challenging gas separations. Using model network framework as a fundamental tool by applying this concept in diverse polymer categories, this work has led to the development of various innovative crosslinked membrane structures such as unimodal, bimodal and clustered model networks. These advanced crosslinked polymer membranes not only demonstrate exceptional gas separation performance that significantly outperform existing randomly crosslinked membranes, but also possess excellent long-term durability and robust stability under complex operating conditions. From a fundamental perspective, results from this research provide critical mechanistic insights into gas separation in crosslinked polymer membranes, addressing key knowledge gaps and opening new avenues for membrane design to meet various separation needs. The new membrane materials produced from this research enable the use of polymeric membranes for high temperature gas separations, offering substantial energy and cost savings by eliminating the need for repeated cooling-heating cycles in industrial processes.

02 PETROLEUM↗
DOE OSTI2024

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tailoring the Properties of a Ni-Based Superalloy via Modification of the Forging Process: an ICME Approach to Fatigue Performance

Traditionally, material design and property modifications are usually associated with compositional changes. However, subtle changes in the manufacturing process parameters can also have a dramatic effect on the resulting material properties. In this work, an integrated computational materials engineering (ICME) framework is adopted to tailor the fatigue performance of a Ni-based superalloy, RR1000. An existing fatigue model is used to identify microstructural features that promote enhanced fatigue life, namely a uniform, fine grain size distribution, random orientation, a distinct grain boundary distribution (specifically high twin boundary density and limited low-angle grain boundaries). A deformation mechanism map and process models for grain boundary engineering of RR1000 are used to identify the optimal thermo-mechanical processing parameters to realize these desirable microstructural features. For validation, small-scale forgings of RR1000 were produced and heat-treated to attain fine grain and coarse grain microstructures that represent the conventionally processed and grain boundary engineered (GBE) conditions, respectively. For each of the four microstructural variants of RR1000, the twin density and grain size were characterized and were in agreement with the desired microstructural attributes. In order to validate the deformation mechanisms and fatigue behavior of the material, high-resolution digital image correlation was performed to generate strain maps relative to the microstructural features. The high density of twin boundaries was confirmed to inhibit the length of slip bands, which is directly attributed to extended fatigue life. Thus, this study demonstrated the successful role of models, both process and performance, in the design and manufacture of Ni-based superalloy disk forgings.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fast, low-power manipulation of spin ensembles in superconducting microresonators

We demonstrate the use of high-Q superconducting coplanar waveguide (CPW) microresonators to perform rapid manipulations on a randomly distributed spin ensemble using very low microwave power (400 nW). This power is compatible with dilution refrigerators, making microwave manipulation of spin ensembles feasible for quantum computing applications. We also describe the use of adiabatic microwave pulses to overcome microwave magnetic field (B{sub 1}) inhomogeneities inherent to CPW resonators. This allows for uniform control over a randomly distributed spin ensemble. Sensitivity data are reported showing a single shot (no signal averaging) sensitivity to 10{sup 7} spins or 3×10{sup 4}spins/√(Hz) with averaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Design of novel refractory equiatomic multi-principal elemental alloys based on Mo-Nb-Ti system for Gen IV reactor applications

Excellent irradiation damage resistance demonstrated by multi-principal elemental alloys (MPEAs) has sparked significant interest among researchers, prompting exploration into their vast compositional space, to validate their suitability for nuclear applications. A combined approach of thermodynamic and empirical parameters calculations alongside CALPHAD (CALculation of PHAse Diagrams) for phase formation predictions enable high-throughput material selection for sophisticated applications like nuclear, overcoming laborious and time-consuming experiments. Key thermodynamic and empirical parameters for eight novel equiatomic MPEAs, based on seven low thermal neutron cross section refractory elements, for predicting phase formation were calculated, and equilibrium and non-equilibrium simulations in CALPHAD were employed to comprehensively model the systems. Pseudo binary phase diagram simulations showed that Zr, V or equiatomic CrV additions to the base MoNbTi alloy (MoNbTi-Zr, MoNbTi-V and MoNbTi-CrV alloys) favor the formation of isomorphous body-centered cubic (BCC) phase at high temperatures, while Cr, Al, equiatomic ZrV, or equiatomic CrAl additions (MoNbTi-Cr, MoNbTi-Al, MoNbTi-ZrV or MoNbTi-CrAl alloys) limit the solubility of them. Equilibrium CALPHAD simulations at 750 oC were consistent with XRD results on MoNbTi, MoNbTiZr and MoNbTiCr alloys, and partially for others. Notably, elemental segregation observed in the backscattered electron (BSE) scanning electron microscopy (SEM) images of the alloys was accurately simulated through non-equilibrium Scheil solidification calculations in CALPHAD, further verified by experiments. The precipitation of TiCr2 Laves phase in Cr containing MoNbTiCr and MoNbTiCrAl was accurately predicted while discrepancies were noted in MoNbTiCrV. The equilibrium simulations also provided insights into phase compositions at specific temperatures offering a pathway for tailoring the desired microstructure and properties of these systems. Empirical parameters calculations successfully predicted random solid solution in the base MoNbTi alloy, and with an exception in MoNbTiV and MoNbTiAl, predicted intermetallic precipitation in the rest, especially, Laves phase precipitation in Cr containing alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2017

3D-Printing of Meso-structurally Ordered Carbon Fiber/Polymer Composites with Unprecedented Orthotropic Physical Properties

Here we report the first example of a class of additively manufactured carbon fiber reinforced composite (AMCFRC) materials which have been achieved through the use of a latent thermal cured aromatic thermoset resin system, through an adaptation of direct ink writing (DIW) 3D-printing technology. We have developed a means of printing high performance thermoset carbon fiber composites, which allow the fiber component of a resin and carbon fiber fluid to be aligned in three dimensions via controlled micro-extrusion and subsequently cured into complex geometries. Characterization of our composite systems clearly show that we achieved a high order of fiber alignment within the composite microstructure, which in turn allows these materials to outperform equivalently filled randomly oriented carbon fiber and polymer composites. Moreover, our AM carbon fiber composite systems exhibit highly orthotropic mechanical and electrical responses as a direct result of the alignment of carbon fiber bundles in the microscale which we predict will ultimately lead to the design of truly tailorable carbon fiber/polymer hybrid materials having locally programmable complex electrical, thermal and mechanical response.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural origin for the local strong anisotropy in melt-spun Fe-Ga-Tb: Tetragonal nanoparticles

Soluting rare earth atoms Tb or Dy into body centered cubic (BCC) Fe-Ga through rapid cooling significantly enhances the magnetostriction due to strong localized magnetocrystalline anisotropy. Origin of the local strong anisotropy, however, awaits comprehensive microstructural investigation. In this letter, formation of tetragonal nanoparticles with c/a ∼ 0.979 has been found in the giant magnetostrictive ribbons Fe{sub 82.89}Ga{sub 16.88}Tb{sub 0.23} due to local symmetry breaking of the BCC lattice using high resolution transmission electronic microscopy. First principal calculations suggest that random replacement of Tb atoms for Fe or Ga in the ordered DO{sub 3} superlattice is beneficial in the formation of such tetragonal symmetry. Exchange couplings between the nearest Tb-Fe or Tb-Tb pairs of the tetragonal nanoparticles might generate strong localized magnetocrystalline anisotropy, leading to extraordinary magnetostriction enhancement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Three-dimensional morphology of an ultrafine Al-Si eutectic produced via laser rapid solidification

Al-Si alloys processed by laser rapid solidification yield eutectic microstructures with ultrafine and interconnected fibers. Such fibrous structures have long been thought to bear resemblance to those formed in impurity-doped alloys upon conventional casting. Here, we show that any similarity is purely superficial. By harnessing high-throughput characterization and computer vision techniques, we perform a three-dimensional analysis of the branching behavior of the ultrafine eutectic and compare it against an impurity-modified eutectic as well as a random fractal (as a benchmark). Differences in the branching statistics point to different microstructural origins of the impurity- and quench-modified eutectic. Finally, our quantitative approach is not limited to the data presented here but can be used to extract abstract information from other volumetric datasets, without customization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Physical mechanisms of copper-copper wafer bonding

The study of the physical mechanisms driving Cu-Cu wafer bonding allowed for reducing the bonding temperatures below 200 °C. Metal thermo-compression Cu-Cu wafer bonding results obtained at such low temperatures are very encouraging and suggest that the process is possible even at room temperature if some boundary conditions are fulfilled. Sputtered (PVD) and electroplated Cu thin layers were investigated, and the analysis of both metallization techniques demonstrated the importance of decreasing Cu surface roughness. For an equal surface roughness, the bonding temperature of PVD Cu wafers could be even further reduced due to the favorable microstructure. Their smaller grain size enhances the length of the grain boundaries (observed on the surface prior bonding), acting as efficient mass transfer channels across the interface, and hence the grains are able to grow over the initial bonding interface. Due to the higher concentration of random high-angle grain boundaries, this effect is intensified. The model presented is explaining the microstructural changes based on atomic migration, taking into account that the reduction of the grain boundary area is the major driving force to reduce the Gibbs free energy, and predicts the subsequent microstructure evolution (grain growth) during thermal annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Microstructures and microhardness at fusion boundary of 316 stainless steel/Inconel 182 dissimilar welding

Microstructures and microhardness at fusion boundary of a weld joint were investigated in a 316 stainless steel/Inconel 182 dissimilar weldment. The results showed that there were two alternately distributed typical fusion boundaries, a narrow random boundary (possessed 15% in length) with a clear sharp interface and an epitaxial fusion one with (100){sub BM}//(100){sub WM} at the joint interface. The composition transition, microstructure and hardness across the fusion boundary strongly depended on the type of the fusion boundary. For the random boundary, there was a clear sharp interface and the composition transition with a width of 100 μm took place symmetrically across the grain boundary. For the epitaxial fusion one, however, there were Type-I and Type-II grain boundaries perpendicular and parallel to the epitaxial fusion boundary, respectively. The composition transition took place in the Inconel 182 weld side. Σ3 boundaries in the HAZ of 316SS side and Σ5 grain boundaries in weld metal were usually observed, despite the type of fusion boundary, however the former was much more in epitaxial fusion boundary. Microhardness was continuously decreased across the random fusion boundary from the side of Inconel 182 to 316SS, but a hardening phenomenon appeared in the epitaxial fusion boundary zone because of its fine cellular microstructure. - Highlights: • Two typical fusion boundaries alternately distributed in the fusion interface • The microstructure, composition and hardness across fusion boundary depended on its type. • Different regions in welded joint have different special CSL value boundaries. • Hardening phenomenon only appeared in the epitaxial fusion boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Blocky Selective Postpolymerization C–H Functionalization of Polyolefins

C–H functionalization of commodity polyolefins affords functional materials derived from a high-volume, low-cost resource. However, current postpolymerization modification strategies result in randomly distributed functionalization along the length of the polymer backbone, which has a negative impact on the crystallinity of the resultant polymers, and thus the thermomechanical properties. Here, we demonstrate an amidyl radical mediated C–H functionalization of polyolefins to access blocky microstructures, which exhibit a higher crystalline fraction, larger crystallite size, and improved mechanical properties compared to their randomly functionalized analogues. Taking inspiration from the site-selective C–H functionalization of small molecules, we leverage the steric protection provided by crystallites and target polymer functionalization to amorphous domains in a semicrystalline polyolefin gel. The beneficial outcomes of blocky functionalization are independent of the identity of the pendant functional group that is installed through functionalization. Here, the decoupling of functional group incorporation and crystallinity highlights the promise in accessing nonrandom microstructures through selective functionalization to circumvent traditional tradeoffs in postpolymerization modification, with potential impact in advanced materials and upcycling plastic waste.

Neidhart, Eliza K. [The University of North Caroli↗
DOE OSTI2015

Processing and structural properties of random oriented lead lanthanum zirconate titanate thin films

Highlights: • Pyrochlore phase crystallizes near the bottom film-electrode interface. • PLZT films show a non-uniform microstrain and crystallite size in depth profile. • Complex grainy structure leads to different elastic modulus at the nanoscale. - Abstract: Polycrystalline lead lanthanum zirconate titanate (PLZT) thin films have been prepared by a polymeric chemical route to understand the mechanisms of phase transformations and map the microstructure and elastic properties at the nanoscale in these films. X-ray diffraction, atomic force microscopy (AFM) and ultrasonic force microscopy (UFM) have been used as investigative tools. On one side, PLZT films with mixed-phase show that the pyrochlore phase crystallizes predominantly in the bottom film-electrode interface while a pure perovskite phase crystallizes in top film surface. On the contrary, pyrochlore-free PLZT films show a non-uniform microstrain and crystallite size along the film thickness with a heterogeneous complex grainy structure leading to different elastic properties at nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predictive machine learning approaches for the microstructural behavior of multiphase zirconium alloys

Abstract Zirconium alloys are widely used in harsh environments characterized by high temperatures, corrosivity, and radiation exposure. These alloys, which have a hexagonal closed packed (h.c.p.) structure thermo-mechanically degrade, when exposed to severe operating environments due to hydride formation. These hydrides have a different crystalline structure, than the matrix, which results in a multiphase alloy. To accurately model these materials at the relevant physical scale, it is necessary to fully characterize them based on a microstructural fingerprint, which is defined here as a combination of features that include hydride geometry, parent and hydride texture and crystalline structure of these multiphase alloys. Hence, this investigation will develop a reduced order modeling approach, where this microstructural fingerprint is used to predict critical fracture stress levels that are physically consistent with microstructural deformation and fracture modes. Machine Learning (ML) methodologies based on Gaussian Process Regression, random forests, and multilayer perceptrons (MLP) were used to predict material fracture critical stress states. MLPs, or neural networks, had the highest accuracy on held-out test sets across three predetermined strain levels of interest. Hydride orientation, grain orientation or texture, and hydride volume fraction had the greatest effect on critical fracture stress levels and had partial dependencies that were highly significant, and in comparison hydride length and hydride spacing have less effects on fracture stresses. Furthermore, these models were also used accurately predicted material response to nominal applied strains as a function of the microstructural fingerprint.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Machine Learning Approach to Quantitative Analysis of Enamel Microstructure from Scanning Electron Microscopy Images

Dental enamel, the outermost tissue of mammalian teeth, must withstand a lifetime of wear and cyclic contact. To meet this demand, enamel possesses a combination of high hardness and resistance to fracture, properties that are typically mutually exclusive. The impressive damage tolerance has been attributed largely to decussation of the enamel rods, the principal unit of its microstructure. As such, enamel is inspiring the design of next‐generation structural materials. However, quantitative descriptions of the decussated enamel rod microstructure remain limited due to challenges encountered in applying computed tomography and in acquiring quality images appropriate for traditional digital processing methods. Here, a machine learning segmentation method is applied to images of the enamel obtained using scanning electron microscopy to support quantitative analysis of the microstructure. A pretrained convolutional neural network is used to expand the input training image dataset to allow the training of a random forest classifier, which ultimately segments the image with a very small training set ( n = 3 images). A validation of this segmentation method is presented, in addition to its application to calculate relevant microstructural parameters for images of tooth enamel from selected mammalian species. The methodology applied here is equally applicable to other hard tissues.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The Role of Elastic and Plastic Anisotropy of Sn in Recrystallization and Damage Evolution During Thermal Cycling in SAC305 Solder Joints

Because failures in lead-free solder joints occur at locations other than the most highly shear-strained regions, reliability prediction is challenging. To gain physical understanding of this phenomenon, physically based understanding of how elastic and plastic deformation anisotropy affect microstructural evolution during thermomechanical cycling is necessary. Upon solidification, SAC305 (Sn-3.0Ag-0.5Cu) solder joints are usually single or tricrystals. The evolution of microstructures and properties is characterized statistically using optical and orientation imaging microscopy. In situ synchrotron x-ray measurements during thermal cycling are used to examine how crystal orientation and thermal cycling history change strain history. Extensive characterization of a low-stress plastic ball grid array (PBGA) package design at different stages of cycling history is compared with preliminary experiments using higher-stress package designs. With time and thermal history, microstructural evolution occurs mostly from continuous recrystallization and particle coarsening that is unique to each joint, because of the specific interaction between local thermal and displacement boundary conditions and the strong anisotropic elastic, plastic, expansion, and diffusional properties of Sn crystals. The rate of development of recrystallized microstructures is a strong function of strain and aging. Cracks form at recrystallized (random) boundaries, and then percolate through recrystallized regions. Complications arising from electromigration and corrosion are also considered.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Study on grain boundary character and strain distribution of intergranular cracking in the CGHAZ of T23 steel

Intergranular reheat cracking in the coarse-grained heat-affected zone of T23 steel was produced by strain to fracture tests on a Gleeble 3500 thermal–mechanical simulator. Then the grain boundary character, as well as the strain distribution after reheat crack propagation, was studied by electron backscatter diffraction technique. The results showed that incoherent Σ3 boundaries were seldom found on the prior austenite grain boundaries. Therefore, only the type of random high-angle boundaries played a crucial role in the intergranular cracking. Microstructurally cavities and small cracks were preferentially initiated from high-angle grain boundaries. Low-angle grain boundaries and high-angle ones with misorientation angles less than 15° were more resistant to the cracking. More importantly, the fraction of high-angle grain boundaries increased with the plastic strain induced by both temperature gradient and stress in the coarse-grained heat-affected zone, which contributed to the crack initiation and propagation. Furthermore, the strain distributions in the vicinity of cavities and cracks revealed the accommodation processes of plastic deformation during stress relaxation. It also reflected the strength differences between grain interior and grain boundary at different heat-treated temperatures, which had a large influence on the cracking mechanism. - Highlights: • The coincidence site lattice boundaries play little role in the reheat cracking. • Cavity and crack occur at high-angle grain boundaries rather than low-angle ones. • The strain leads low-angle grain boundaries to transform to high-angle ones. • Strain distribution differs for cavity and crack zones at different temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Deviations from the Gutenberg–Richter law on account of a random distribution of block sizes

This paper studies properties of a continuum with structure. The characteristic size of the structure governs the fact that difference relations are nonautomatically transformed into differential ones. It is impossible to consider an infinitesimal volume of a body, to which the major conservation laws could be applied, because the minimum representative volume of the body must contain at least a few elementary microstructures. The corresponding equations of motion are equations of infinite order, solutions of which include, along with usual sound waves, unusual waves with abnormally low velocities without a lower limit. It is shown that in such media weak perturbations can increase or decrease outside the limits. The number of complex roots of the corresponding dispersion equation, which can be interpreted as the number of unstable solutions, depends on the specific surface of cracks and is an almost linear dependence on a logarithmic scale, as in the seismological Gutenberg–Richter law. If the distance between one pore (crack) to another one is a random value with some distribution, we must write another dispersion equation and examine different scenarios depending on the statistical characteristics of the random distribution. In this case, there are sufficient deviations from the Gutenberg–Richter law and this theoretical result corresponds to some field and laboratory observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗