Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “microstructure design”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Facile Interfacial Reduction Suppresses Redox Chemical Expansion and Promotes the Polaronic to Ionic Transition in Mixed Conducting (Pr,Ce)O 2−δ Nanoparticles

Mixed ionic/electronic conductors (MIECs) are essential components of solid-state electrochemical devices, such as solid oxide fuel/electrolysis cells. For efficient performance, MIECs are typically nanostructured, to enhance the reaction kinetics. However, the effect of nanostructuring on MIEC chemo-mechanical coupling and transport properties, which also impact cell durability and efficiency, has not yet been well understood. Here, in this work, Pr 0.2 Ce 0.8 O 2−δ (PCO20) nanopowders were prepared by coprecipitation, then sintered in a modified dilatometer at three different temperatures (600, 725, and 850 °C) for microstructure evolution, resulting in three samples with different average particle sizes (23, 30, and 53 nm). The chemical strain and electronic/ionic conductivity were then measured simultaneously on stable nanostructures in four isotherms from 550 to 400 °C with steps in pO 2 (1 to 10 –4 atm O 2 ). A microcrystalline bar was prepared and measured for comparison. Particle size reduction led to a monotonically decreasing isothermal redox chemical strain, confirmed by in situ high-temperature, controlled-atmosphere XRD measurements. The corresponding conductivity measurements provided defect chemical insight into the particle size-dependent chemical expansion behavior. The significant weakening of the pO 2 dependence and decreased activation energy for electrical conduction with decreasing particle size indicated a decrease in the reduction enthalpy of PCO, shifting the transition from (Pr) polaronic to ionic behavior to higher pO 2 . STEM-EELS measurements confirmed the majority of Pr was reduced to 3+ in the nanoparticles, while Ce remained 4+. These results demonstrate suppression of deleterious chemical expansion and tailoring of the dominant charge carrier simply through controlling the particle size, providing insights for MIEC microstructural design.

ceria↗
DOE OSTI2019

Unraveling the Origins of the “Unreactive Core” in Conversion Electrodes to Trigger High Sodium-Ion Electrochemistry

Electrochemical storage via conversion reactions in crystalline electrode materials critically rests upon the sizes of the guest ions. Here we report an unusual behavior that renders CuO inactive in the process of sodium-ion insertion with a synergistic combination of a variety of synchrotron X-ray microscopic, spectroscopic, and structural probes. We reveal that the "unreactive core" formation is closely associated with the microstructural integrity of battery active materials. In light of these findings, we also demonstrate that this undesirable process can be inhibited by the materials' microstructural design to trigger the potential of high electrochemical properties.

25 ENERGY STORAGE↗
DOE OSTI2026

Grain Boundary Effects on Radiation Damage and Tritium Diffusion in Li–Al–O Ceramics from Molecular Dynamics and Experiments

Understanding irradiation damage and tritium transport in LiAlO2 ceramics is essential for their deployment in tritium-producing burnable absorber rods (TPBARs). Grain boundaries (GBs) play an important role in governing radiation response and tritium transport in LiAlO2 and its secondary phase LiAl5O8. Using molecular dynamics simulations, we investigated defect evolution and tritium diffusion during displacement cascades in single-crystal and bicrystal LiAlO2 and LiAl5O8 at 600 K. The results reveal that GBs suppress the damage in the LiAlO2 bicrystals as compared to single crystals, via interstitial emission. The effect is more pronounced for Li defects, than for Al and O. In LiAl5O8 the damage reduction due to introduction of GB is less pronounced overall. Tritium diffusion coefficients at GBs are higher by factors of 2–10 relative to diffusion inside grain bulk. The effect is particularly pronounced in LiAlO2, where S5, S17, and S25 GBs promote rapid tritium transport, whereas LiAl5O8 exhibits slower diffusion due to reduced free volume at its GBs. These findings evince a trade-off that while GBs mitigate radiation damage by absorbing interstitials, they simultaneously provide fast pathways for tritium migration which is not desirable for TPBAR application. The mechanistic insights gained here establish a foundation for microstructural design strategies to balance radiation tolerance and tritium retention in ceramic breeder materials.

Roy, Ankit↗
DOE OSTI2017

Synchrotron measurements of local microstructure and residual strains in ductile cast iron

The local microstructure and distribution of thermally induced residual strains in ferrite matrix grains around an individual spherical graphite nodule in ductile cast iron (DCI) were measured using a synchrotron X-ray micro-diffraction technique. It is found that the matrix grains are deformed, containing dislocations and dislocation boundaries. Each of the residual strain components in the matrix grains exhibits a complex pattern along the circumferential direction of the nodule. Along the radial direction of the nodule, strain gradients from the interface to the grain interior are seen for some strain components, but only in some matrix grains. The observed residual strain patterns have been analysed by finite element modelling, and a comparison between the simulation and experiments is given. The present study of local residual stress by both experimental characterization and simulation provide much needed information for understanding the mechanical properties of DCI, and represent an important contribution for the microstructural design of new DCI materials.

Zhang, Y B↗
DOE OSTI2017

Morphological-evolution pathway during phase separation in polymer solutions with highly asymmetrical miscibility gap

Microstructural evolution during thermally induced phase separation in a polymer solution with a highly asymmetrical miscibility gap is analyzed using Flory-Huggins thermodynamics and nonlinear Cahn-Hilliard kinetics. Computer simulation results demonstrate that, in contrast to systems with symmetric miscibility gaps, interesting morphological-evolution pathways (MEPs) including cluster-to-percolation and percolation-to-cluster transitions are identified. These MEPs are rationalized according to asynchronous evolution of the two product phases. For a highly asymmetric polymer system, the initial solution composition is also found to play a critical role in determining the MEPs. According to the simulation results a map of MEPs in terms of initial solution composition and aging time of phase separation is established to guide future microstructural design in asymmetrical polymer solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Review Article: Stress in thin films and coatings: Current status, challenges, and prospects

The issue of stress in thin films and functional coatings is a persistent problem in materials science and technology that has congregated many efforts, both from experimental and fundamental points of view, to get a better understanding on how to deal with, how to tailor, and how to manage stress in many areas of applications. With the miniaturization of device components, the quest for increasingly complex film architectures and multiphase systems and the continuous demands for enhanced performance, there is a need toward the reliable assessment of stress on a submicron scale from spatially resolved techniques. Also, the stress evolution during film and coating synthesis using physical vapor deposition (PVD), chemical vapor deposition, plasma enhanced chemical vapor deposition (PECVD), and related processes is the result of many interrelated factors and competing stress sources so that the task to provide a unified picture and a comprehensive model from the vast amount of stress data remains very challenging. This article summarizes the recent advances, challenges, and prospects of both fundamental and applied aspects of stress in thin films and engineering coatings and systems, based on recent achievements presented during the 2016 Stress Workshop entitled “Stress Evolution in Thin Films and Coatings: from Fundamental Understanding to Control.” Evaluation methods, implying wafer curvature, x-ray diffraction, or focused ion beam removal techniques, are reviewed. Selected examples of stress evolution in elemental and alloyed systems, graded layers, and multilayer-stacks as well as amorphous films deposited using a variety of PVD and PECVD techniques are highlighted. Based on mechanisms uncovered by in situ and real-time diagnostics, a kinetic model is outlined that is capable of reproducing the dependence of intrinsic (growth) stress on the grain size, growth rate, and deposited energy. The problems and solutions related to stress in the context of optical coatings, inorganic coatings on plastic substrates, and tribological coatings for aerospace applications are critically examined. This review also suggests strategies to mitigate excessive stress levels from novel coating synthesis perspectives to microstructural design approaches, including the ability to empower crack-based fabrication processes, pathways leading to stress relaxation and compensation, as well as management of the film and coating growth conditions with respect to energetic ion bombardment. Future opportunities and challenges for stress engineering and stress modeling are considered and outlined.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Outlook on texture evolution in additively manufactured stainless steels: Prospects for hydrogen embrittlement resistance, overview of mechanical, and solidification behavior

Abstract Realizing application specific manufacture with fusion-based additive manufacturing (F-BAM) processes requires understanding of the physical phenomena that drive evolution of microstructural attributes, such as texture. Current approaches for understanding texture evolution in F-BAM are majorly considerate of the phenomena occurring only during solidification. This hinders the comprehensive understanding and control of texture during F-BAM. In this perspective article, we discuss several physical phenomena occurring during and after solidification that can determine texture in F-BAM processed stainless steels (SS). A crystal plasticity-coupled hydrogen adsorption-diffusion modeling framework is also leveraged to demonstrate the prospects of grain boundary engineering with F-BAM for enhanced hydrogen embrittlement resistance of SS. Implications of varying thermokinetics in F-BAM for solidification behavior of SS are discussed. Additionally, microstructural attributes that are key to high temperature mechanical performance of SS are highlighted. Considerations as outlined in this perspective article will enable grain boundary engineering and application specific microstructural design of SS with F-BAM. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2012

Report on Characterization and Processing of MDD Powder

Uranium oxide powers most civilian nuclear reactors worldwide. A large infrastructure based on a well-established technology is in place to support this strategic component of the energy industry. Because uranium oxide fuels are used so ubiquitously, it is expected that ceramic fuel pellets will continue to be used. A better understanding of the properties of the starting materials, the processing methods used to fabricate fuel pellets and how the properties of pellets change in service, are important aspects being studied via experiments, models and simulations. A close integration of these approaches is essential if we are to find new ways to optimize both the fuel composition and structure for the purpose of improving performance, e.g., designed microstructures, reducing process losses, e.g. by net shape sintering, and enabling reprocessing of used fuel; e.g., incorporation of transuranics. Ceramic oxide fuel pellets are typically cold pressed and sintered from a powder feedstock. Consequently, a complete understanding of pellet fabrication requires a thorough knowledge of the process from powder synthesis through quality control and acceptance. In this study, uranium oxide powder synthesized by Modified Direct Denitration (MDD) is evaluated. Use of powders synthesized by novel, simplified approaches such as MDD are both a challenge and an opportunity. The MDD synthesis process offers an opportunity to simplify the fabrication process potentially reducing process losses. MDD also provides a simple path to incorporate transuranics from used fuel reprocessing with minimal handling. The challenge is to demonstrate and ultimately prove the reliability and reproducibility of simplified processing with the performance of fuel pellets experiencing in-pile service. This report summarizes a processing study of uranium oxide pellets made from MDD uranium oxide.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1976

A theory for creep crack growth

The paper derives an analytical expression for creep crack growth rate based on a model in which the higher and concentrated stresses ahead of the crack tip enhance creep deformation, thus progressively causing stress rupture and continuous crack advance. The equation derived for creep crack growth rate is expressed in terms of a geometrical factor in the stress intensity expression and in terms of the crack tip radius whose lower limit estimate is the fracture mechanics crack-tip opening displacement. The functional features of the derived creep crack growth rate equation can be compared with those of a pertinent empirical equation. The analytical expression provides some guidelines for alloy and microstructure design.

Purushothaman, S.↗
NASA NTRS1992

Relationships between toughness and microstructure of reaction bonded Si3N4

Fracture toughnesses of nominally identical batches of reaction bonded silicon nitride (RBSN) differed significantly (about 2.0 and about 2.7 MPa sq rt m). Detailed fractographic and microstructural characterizations investigated underlying factors. Subtile differences between high and low toughness RBSN and between constituent Si powders have been revealed through SEM/FEG, TEM, BET, Hg-porosimetry, and XRD. The results illustrate the need for behavioral models to guide microstructural design and to interpret properties of brittle materials with intermediate levels of porosity.

Lightfoot, Annamarie↗
NASA NTRS1995

Thick thermal barrier coatings for diesel engines

Caterpillar's approach to applying Thick Thermal Barrier Coatings (TTBC's) to diesel engine combustion chambers has been to use advanced modeling techniques to predict engine conditions and combine this information with fundamental property evaluation of TTBC systems to predict engine performance and TTBC stress states. Engine testing has been used to verify the predicted performance of the TTBC systems and provide information on failure mechanisms. The objective of Caterpillar's subcontract with ORNL is to advance the fundamental understanding of thick thermal barrier coating systems. Previous reviews of thermal barrier coating technology concluded that the current level of understanding of coating system behavior is inadequate and the lack of fundamental understanding may impede the application of TTBC's to diesel engines. Areas of TTBC technology being examined in this program include powder characteristics and chemistry; bond coat composition; coating design, microstructure, and thickness as they affect properties, durability, and reliability; and TTBC 'aging' effects (microstructural and property changes) under diesel engine operating conditions. Methods to evaluate the reliability and durability of TTBC's have been developed that attempt to understand the fundamental strength of TTBC's for particular stress states.

Beardsley, M. B.↗
NASA NTRS1995

Thick thermal barrier coatings for diesel engines

Caterpillar's approach to applying thick thermal barrier coatings (TTBC's) to diesel engine combustion chambers has been to use advanced modeling techniques to predict engine conditions and combine this information with fundamental property evaluation of TTBC systems to predict engine performance and TTBC stress states. Engine testing has been used to verify the predicted performance of the TTBC systems and provide information on failure mechanisms. The objective Caterpillar's program to date has been to advance the fundamental understanding of thick thermal barrier coating systems. Previous reviews of thermal barrier coating technology concluded that the current level of understanding of coating system behavior is inadequate and the lack of fundamental understanding may impeded the application of TTBC's to diesel engines. Areas of TTBC technology being examined in this program include powder characteristics and chemistry; bond coat composition; coating design, microstructure, and thickness as they affect properties, durability, and reliability; and TTBC 'aging' effects (microstructural and property changes) under diesel engine operating conditions. Methods to evaluate the reliability and durability of TTBC's have been developed that attempt to understand the fundamental strength of TTBC's for particular stress states.

Beardsley, M. Brad↗
NASA NTRS1996

Optimization of Residual Stresses in MMC's through Process Parameter Control and the use of Heterogeneous Compensating/Compliant Interfacial Layers. OPTCOMP2 User's Guide

A user's guide for the computer program OPTCOMP2 is presented in this report. This program provides a capability to optimize the fabrication or service-induced residual stresses in unidirectional metal matrix composites subjected to combined thermomechanical axisymmetric loading by altering the processing history, as well as through the microstructural design of interfacial fiber coatings. The user specifies the initial architecture of the composite and the load history, with the constituent materials being elastic, plastic, viscoplastic, or as defined by the 'user-defined' constitutive model, in addition to the objective function and constraints, through a user-friendly data input interface. The optimization procedure is based on an efficient solution methodology for the inelastic response of a fiber/interface layer(s)/matrix concentric cylinder model where the interface layers can be either homogeneous or heterogeneous. The response of heterogeneous layers is modeled using Aboudi's three-dimensional method of cells micromechanics model. The commercial optimization package DOT is used for the nonlinear optimization problem. The solution methodology for the arbitrarily layered cylinder is based on the local-global stiffness matrix formulation and Mendelson's iterative technique of successive elastic solutions developed for elastoplastic boundary-value problems. The optimization algorithm employed in DOT is based on the method of feasible directions.

Pindera, Marek-Jerzy↗
NASA NTRSDate not supplied

Bridging the Gap Between Microscale Modeling and Additive Manufacturing for TPS

An overview of the now open-source NASA ARC software PuMA will be provided. On top of the well-documented ability to import and compute material properties from micro-CT images, PuMA has the ability to design microstructures and compute/predict material properties such as: porosity, permeability, tortuosity, thermal and electrical conductivity, tensile strength, etc. Therefore, a whole new range of capabilities is available, and provides users with the ability to build TPS materials (both fibrous and woven types) and optimize their properties based on missions and requirements. This talk will aim to provide a seed to start bridging the gap between microscale modeling of TPS materials and additive manufacturing.

Conductivity↗
DOE OSTI2019

Microstructure optimization with constrained design objectives using machine learning-based feedback-aware data-generation

Microstructure sensitive design has a critical impact on the performance of engineering materials. The safety and performance requirements of critical components, as well as the cost of material and machining of Titanium components, make dovetailing of the microstructure imperative. This paper addresses the optimization of several microstructure design problems for Titanium components under specific design constraints using a feedback-aware data-driven solution methodology. In this study, the microstructure is modeled with an orientation distribution function (ODF) that measures the volumes of different crystallographic orientations. Two algorithms are used to sample the entire microstructure space followed by machine learning-aided identification of a minimal subset of ODF dimensions which is subsequently explored by targeted sampling. Conventional optimization methods lead to a unique microstructure rather than yielding a comprehensive space of optimal or near-optimal microstructures. Multiple solutions are crucial for the deployment of materials design for manufacturing as traditional manufacturing processes can only generate a limited set of microstructures. Our data sampling-based methodology not only outperforms or is on par with other optimization techniques in terms of the optimal property value, but also provides numerous near-optimal solutions, 3–4 orders of magnitude more than previous methods. Consequently, the proposed framework delivers a spectrum of optimal solutions in the microstructure space which can accelerate materials development and reduce manufacturing costs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Advances in Pb-free solder microstructure control and interconnect design

New electronics applications demanding enhanced performance and higher operating temperatures have led to continued research in the field of Pb-free solder designs and interconnect solutions. In this paper, recent advances in the microstructural design of Pb-free solders and interconnect systems were discussed by highlighting two topics: increasing β-Sn nucleation in Sn-based solders, and isothermally solidified interconnects using transient liquid phases. Issues in β-Sn nucleation in Sn-based solders were summarized in the context of Swenson’s 2007 review of the topic. Recent advancements in the areas of alloy composition manipulation, nucleating heterogeneities, and rapid solidification were discussed, and a proposal based on a multi-faceted solidification approach involving the promotion of constitutional undercooling and nucleating heterogeneities was outlined for future research. The second half of the paper analyzed two different approaches to liquid phase diffusion bonding as a replacement for high-Pb solders, one based on the application of the pseudo-binary Cu-Ni-Sn ternary system, and the other on a proposed thermodynamic framework for identifying potential ternary alloys for liquid phase diffusion bonding. Furthermore, all of the concepts reviewed relied upon the fundamentals of thermodynamics, kinetics, and solidification, to which Jack Smith substantially contributed during his scientific career.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Designing Ti-6Al-4V microstructure for strain delocalization using neural networks

Abstract The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form at strains well below the macroscopic yield strain and may serially propagate across grain boundaries, resulting in long-range localization that percolates through the microstructure. These connected, localized slip bands serve as potential sites for crack initiation. Although slip localization in Ti-6Al-4V is known to be influenced by various factors, an investigation of optimal microstructures that limit localization remains lacking. In this work, we develop a novel strategy that integrates an explicit slip band crystal plasticity technique, graph networks, and neural network models to identify Ti-6Al-4V microstructures that reduce the propensity for strain localization. Simulations are conducted on a dataset of 3D polycrystals, each represented as a graph to account for grain neighborhood and connectivity. The results are then used to train neural network surrogate models that accurately predict localization-based properties of a polycrystal, given its microstructure. These properties include the ratio of slip accumulated in the band to that in the matrix, fraction of total applied strain accommodated by slip bands, and spatial connectivity of slip bands throughout the microstructure. The initial dataset is enriched by synthetic data generated by the surrogate models, and a grid search optimization is subsequently performed to find optimal microstructures. Describing a 3D polycrystal with only a few features and a combination of graph and neural network models offer robustness compared to the alternative approaches without compromising accuracy. We show that while each material property is optimized through a unique microstructure solution, elongated grain shape emerges as a recurring feature among all optimal microstructures. This finding suggests that designing microstructures with elongated grains could potentially mitigate strain localization without compromising strength.

Ahmadikia, Behnam↗