Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Grain boundary structures”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Catastrophic volcanism as a cause of shocked features found at the K/T boundary and in cryptoexplosion structures

The presence of quartz grains containing shock lamellae at the Cretaceous/Tertiary (K/T) boundary is viewed by many as the single most compelling evidence of meteoritic or cometary impact because there is no known endogenous mechanism for producing these features. Similarly the presence of shocked quartz, shatter cones, coesite and stishovite at cryptoexplosion structures is comonly taken as conclusive evidence of impact. However, several recent studies have cast doubt on this interpretation. It is argued that basaltic volcanism, although not normally explosive, can under exceptional circumstances produce overpressures sufficiently high to produce shock features. The exceptional circumstances include a high content of volatiles, usually CO2, and no preestablished pathway to the surface. Rapid cooling of the saturated basaltic magma can occur if it underlies a cooler more evolved magma in a chamber. Initial slow cooling and partial exsolution of the volatiles will cause the density of the basaltic magma to become less than that of the overlying magma, leading to overturning and mixing. Gas will escape the magma chamber along planar cracks once the pressure becomes sufficiently high. In the vicinity of the crack tip there is a smallscale deviatoric stress pattern which is thought to be sufficiently high to produce transient cracks along secondary axes in the quartz crystals, causing the planar features. The CO2-rich fluid inclusions which have been found along planar elements of quartz in basement rocks of the Vredefort Dome were likely to have been emplaced by such a process. If the mechanism described is capable of producing shocked features as above, it would require a reassessment of the origin of many cryptoexplosion structures as well as seriously weakening the case for an impact origin of the K/T event.

Loper, D. E.↗
DOE OSTI2022

Diffusional lithium trapping as a failure mechanism of aluminum foil anodes in lithium-ion batteries

Aluminum foils are an appealing anode for lithium-ion batteries due to high capacity and low-cost, but their viability has been limited due to poor cyclability arising from pulverization and solid-electrolyte interphase growth. Here, we show that significant capacity degradation of aluminum foil anodes during electrochemical cycling also occurs due to diffusional lithium trapping. Scanning electron microscopy of cross-sectioned, cycled foils in the delithiated state reveals large regions of β-LiAl that are passivated by a surface layer of α-Al, which has poor Li + diffusivity. It is found that lithium diffusion occurs preferentially along the β-LiAl grain boundaries, so the grain structure after initial lithiation significantly affects the trapping behavior. Diffusional lithium trapping is exacerbated by both higher delithiation rates and higher areal capacity, presenting a challenge towards commercialization of aluminum foil anodes. We further demonstrate that diffusional trapping in aluminum foil anodes can be mitigated through alloy design, with the addition of 2–3 wt% Li yielding improved first cycle efficiency, and the addition of 1 wt% Si yielding improved cycle life. These results provide a mechanistic understanding of diffusional lithium trapping in aluminum foil anodes and highlight compositional design of alloys as a promising strategy to overcome it.

25 ENERGY STORAGE↗
DOE OSTI2021

Strain-relaxed tetragonal MAPbI 3 results in efficient mesoporous solar cells

In mesoporous organo-halide perovskite solar cells, the coexistence of tetragonal phase and cubic phase in the perovskite layer is found to result in strained crystal structure at the mesoporous TiO 2 (mp-TiO 2 )/perovskite heterointerface. This results in structural defects pinholes, grain boundaries, and interfacial porosity which is detrimental towards photovoltaic performance and device stability. The strain at the interface originates from the lattice mismatch between the mp-TiO 2 nanoparticles (NPs) and perovskite. Here, a transformative approach is demonstrated to realize relaxed and high purity tetragonal phase MAPbI 3 (RP) near the mp-TiO 2 interface region. This approach involves inserting a ~2 nm lattice matched buffer layer of cubic CsPbBr 3 between mp-TiO 2 NPs and MAPbI 3 , which serves as a template for epitaxial growth for top MAPbI 3 . As a result, the solar cell with relaxed MAPbI3 shows a power conversion efficiency (PCE) of 22.12% with significantly enhanced environmental, light, and thermal stability.

14 SOLAR ENERGY↗
DOE OSTI2024

Optical and microstructural studies of erbium-doped TiO 2 thin films on silicon, SrTiO 3 , and sapphire

Rare-earth ion doped oxide thin films integrated on silicon substrates provide a route toward scalable, chip-scale platforms for quantum coherent devices. Erbium-doped TiO 2 is an attractive candidate: the Er 3+ optical transition is compatible with C-band optical fiber communications, while TiO 2 is an insulating dielectric compatible with silicon process technology. Through structural and optical studies of Er-doped TiO 2 thin films grown via molecular beam deposition on silicon, SrTiO 3 , and sapphire substrates, we have explored the impact of polycrystallinity and microstructure on the optical properties of the Er emission. Comparing polycrystalline TiO 2 (rutile)/Si with single-crystalline TiO 2 (rutile)/r-sapphire and polycrystalline TiO 2 (anatase)/Si with single-crystalline TiO 2 (anatase)/SrTiO 3 , we observe that the inhomogeneous linewidth (Γ inh ) of the most prominent peak in the Er spectrum (the Y 1 –Z 1 transition, 1520 and 1533 nm in rutile and anatase TiO 2 ) is significantly narrower in the polycrystalline case. This implies a relative insensitivity to extended structural defects and grain boundaries in such films (as opposed to, e.g., point defects). We show that the growth of an undoped, underlying TiO 2 buffer on Si can reduce Γ inh by a factor of 4–5. Expectedly, Γ inh also reduces with decreasing Er concentrations: we observe a ∼2 order of magnitude reduction from ∼1000 ppm Er to ∼10 ppm Er. Γ inh then gets limited to a residual value of ∼5 GHz that is insensitive to further reduction in the Er concentration. Based upon the above results, we argue that the optical properties in these thin films are limited by the presence of high “grown-in” point defect concentrations.

Chemical elements↗
DOE OSTI2023

Microstructural Investigation of Precipitation Treated A709 Test Samples

This report presents the microstructural characterization using scanning transmission electron microscopy (STEM) of two creep-tested ESR1150-PT specimens, one short-term and one long-term. The results show that during creep testing, the microstructure of the A709 ESR1150-PT material continues to evolve as expected due to the synergistic effect of strain, temperature and time. Key features include dislocation forest and cell structures, precipitates on grain boundaries, precipitates randomly within grains, and precipitates associated with dislocations. In addition, the STEM study of one ESR1100-SA specimen that has been tested to rupture at a relatively low temperature (550°C) for a relatively long term (16226 h) is also presented. The results show that there is a high density of very fine nano precipitates form on dislocations.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Effect of autoclave heat treatments on the mechanical properties of the prealloyed powder cobalt-base alloy HS-31

The cobalt-base alloy HS-31 was atomized into powder and then consolidated by extrusion or by hot isostatic pressing (HIP) in an autoclave over a range of temperatures spanning the solidus, approximately 2340 F. Extrusions were subsequently autoclaved at the same conditions. Extrusions autoclaved at 2420 F had a life of 300 hours at 1200 F and 30 hours at 1800 F at stresses that result in a 10-hour life with cast HS-31. Superior stress rupture lives of autoclaved material are probably related to the solidification structure at the grain boundaries as well as to the increased grain size.

Freche, J. C.↗
NASA NTRS1978

Interdisciplinary research and development on the effects of the nature and properties of ceramic materials in the design of advanced structural components

An educational development and supportive research program on ceramic materials established to advance design methodology, improve materials, and develop engineers knowledgable in design with and use of high performance ceramic materials is described. Emphasis is on the structures and related materials problems in a ceramic turbine engine, but applications in coal gasification, solar conversion, and magnetohydrodynamic technologies are considered. Progress of various research projects in the areas of new materials, processing, characterization, and nondestructive testing is reported. Fracture toughness determination, extended X-ray absorption fine structure measurements, and grain boundary effects in beta-alumina are among the topics covered.

Source record↗
NASA NTRS1979

Quantitative Analysis of Defects in Silicon

The evaluation and prediction of the conversion efficiency for a variety of silicon samples with differences in structural defects, such as grain boundaries, twin boundaries, precipitate particles, dislocations, etc. are discussed. Quantitative characterization of these structural defects, which were revealed by etching the surface of silicon samples, is performed by using an image analyzer. Due to different crystal growth and fabrication techniques the various types of silicon contain a variety of trace impurity elements and structural defects. The two most important criteria in evaluating the various silicon types for solar cell applications are cost and conversion efficiency.

Natesh, R.↗
NASA NTRS1982

Large-area silicon sheet task

A set of computer models was used to define a growth system configuration that was then built and used to grow web with lower thermally generated stress. Aspects of research in the edge-defined film-fed growth (EFG) method of making Si ribbon are reported. A technique was developed to determine base resistivity and carrier lifetime in semicrystalline wafers. Automated growth of 150 kg of 15 cm-dia ingot material per crucible is reviewed. Scanning transmisson electron microscopy (STEM) and microprobe investigations of processed EFG ribbon are reported. The chemical composition of the large precipitates was studied. The structural arrangement and the electrical activity of distentions or close to the central twin plane in processed material were studied. The electrical and structural properties of grain boundaries in silicon are discussed. Temperature-dependence measurements of zero-bias conductance, a photoconductivity technique, and deep-level transient spectroscopy (DLTS) were developed. A grooving and staining technique, secondary ion mass spectroscopy, and EBIC measurements in scanning electron microscopy were used to study enhanced diffusion of phosphorus at grain boundaries in polycrystaline silicon. The fundamental mechanisms of abrasion and wear and the deformation of Si by a diamond in various fluid environments are described. The efficiency of solar cells made from EFG ribbon and Semix Inc. material is reported.

Morrison, A. D.↗
DOE OSTI2020

Machine learning technique to identify grains in polycrystalline materials samples

A method of identifying grains in polycrystalline materials, the method including (a) identifying local crystal structure of the polycrystalline material based on neighbor coordination or pattern recognition machine learning, the local crystal structure including grains and grain boundaries, (b) pre-processing the grains and the grain boundaries using image processing techniques, (c) conducting grain identification using unsupervised machine learning; and (d) refining a resolution of the grain boundaries.

Sankaranarayanan, Subramanian↗
DOE OSTI2021

Grain boundary formation through particle detachment during coarsening of nanoporous metals

Significance Nanoporous metals are prototypical bicontinuous structures that have a large surface area and many applications. We demonstrate that an in-grain orientation spread develops during coarsening in nanoporous metals, leading to the formation of a nanocrystalline–nanoporous structure. The process of particles detaching and reattaching as the structure coarsens is identified as a mechanism of grain boundary formation. Coarsening the structure results in significant particle detachment with detachment rates that vary drastically with changes in the volume fraction and volume fraction inhomogeneities in the nanostructure. These results demonstrate that particle detachment must be understood to have full control of the nanocrystalline–nanoporous structure and improve material properties.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Literature survey on oxidations and fatigue lives at elevated temperatures

Nickel-base superalloys are the most complex and the most widely used for high temperature applications such as aircraft engine components. The desirable properties of nickel-base superalloys at high temperatures are tensile strength, thermomechanical fatigue resistance, low thermal expansion, as well as oxidation resistance. At elevated temperature, fatigue cracks are often initiated by grain boundary oxidation, and fatigue cracks often propagate along grain boundaries, where the oxidation rate is higher. Oxidation takes place at the interface between metal and gas. Properties of the metal substrate, the gaseous environment, as well as the oxides formed all interact to make the oxidation behavior of nickel-base superalloys extremely complicated. The important topics include general oxidation, selective oxidation, internal oxidation, grain boundary oxidation, multilayer oxide structure, accelerated oxidation under stress, stress-generation during oxidation, composition and substrate microstructural changes due to prolonged oxidation, fatigue crack initiation at oxidized grain boundaries and the oxidation accelerated fatigue crack propagation along grain boundaries.

Liu, H. W.↗
DOE OSTI2022

Growth and structural transitions of core-shell nanorods in nanocrystalline Al-Ni-Y

Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and strengthening. The local structure, chemistry, and evolution of these features during annealing are reported here. In the as-consolidated state, the nanorods can be either structurally ordered or disordered, yet a consistent chemical patterning is found where the core is primarily Al plus C while the shell is enriched with Y. As annealing time increases, more nanorods transform to an ordered structure as they coarsen while the core composition remains unchanged. In contrast, the shell chemistry transitions from Y-rich to Ni-rich with longer annealing treatments, most likely due to the different diffusivities of Y and Ni in Al. Furthermore, a spatial and chemical correlation between the nanorods and amorphous complexions is observed, suggesting that these complexions serve as preferential nucleation sites.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Grain Boundary Engineering the Mechanical Properties of Allvac 718Plus(Trademark) Superalloy

Grain Boundary Engineering can enhance the population of structurally-ordered "low S" Coincidence Site Lattice (CSL) grain boundaries in the microstructure. In some alloys, these "special" grain boundaries have been reported to improve overall resistance to corrosion, oxidation, and creep resistance. Such improvements could be quite beneficial for superalloys, especially in conditions which encourage damage and cracking at grain boundaries. Therefore, the effects of GBE processing on high-temperature mechanical properties of the cast and wrought superalloy Allvac 718Plus (Allvac ATI) were screened. Bar sections were subjected to varied GBE processing, and then consistently heat treated, machined, and tested at 650 C. Creep, tensile stress relaxation, and dwell fatigue crack growth tests were performed. The influences of GBE processing on microstructure, mechanical properties, and associated failure modes are discussed.

Gabb, Timothy P.↗
DOE OSTI2023

Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium

Tritium population thermodynamics and transport kinetics critically define the tritium storage performance of zirconium tritides that can be used for a variety of nuclear applications including tritium-producing burnable absorber rods. Both thermodynamic and kinetic properties can be sensitive to grain sizes of materials and can be significantly altered by irradiated defects during operation under the reactor environments. A thorough experimental characterization of how these properties evolve under different reactor conditions and different initial grain structures is extremely challenging. Here molecular dynamics simulations are used to investigate tritium population and diffusion in zirconium with and without different planar symmetric and asymmetric tilt grain boundaries and irradiated defects. Here, we found that in addition to trapping tritium, the most significant effect of planar grain boundaries is to increase tritium diffusivity on the boundary plane. Furthermore, fine grain structures are found to mitigate the change of tritium diffusivity due to irradiated point defects as these point defects are likely to migrate to and sink at grain boundaries.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Atomic-scale origin of the low grain-boundary resistance in perovskite solid electrolyte Li 0.375 Sr 0.4375 Ta 0.75 Zr 0.25 O 3

Oxide solid electrolytes (OSEs) have the potential to achieve improved safety and energy density for lithium-ion batteries, but their high grain-boundary (GB) resistance generally is a bottleneck. In the well-studied perovskite oxide solid electrolyte, Li 3x La 2/3-x TiO 3 (LLTO), the ionic conductivity of grain boundaries is about three orders of magnitude lower than that of the bulk. In contrast, the related Li 0.375 Sr 0.4375 Ta 0.75 Zr 0.25 O 3 (LSTZ0.75) perovskite exhibits low grain boundary resistance for reasons yet unknown. Here, we use aberration-corrected scanning transmission electron microscopy and spectroscopy, along with an active learning moment tensor potential, to reveal the atomic scale structure and composition of LSTZ0.75 grain boundaries. Vibrational electron energy loss spectroscopy is applied for the first time to reveal atomically resolved vibrations at grain boundaries of LSTZ0.75 and to characterize the otherwise unmeasurable Li distribution therein. We find that Li depletion, which is a major reason for the low grain boundary ionic conductivity of LLTO, is absent for the grain boundaries of LSTZ0.75. Instead, the low grain boundary resistivity of LSTZ0.75 is attributed to the formation of a nanoscale defective cubic perovskite interfacial structure that contained abundant vacancies. Our study provides new insights into the atomic scale mechanisms of low grain boundary resistivity.

25 ENERGY STORAGE↗
DOE OSTI2021

Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques

Predicting the properties of grain boundaries poses a challenge because of the complex relationships between structural and chemical attributes both at the atomic and continuum scales. Grain boundary systems are typically characterized by parameters used to classify local atomic arrangements in order to extract features such as grain boundary energy or grain boundary strength. The present work utilizes a combination of high-throughput atomistic simulations, macroscopic and microscopic descriptors, and machine-learning techniques to characterize the energy and strength of silicon carbide grain boundaries. Additionally, a diverse data set of symmetric tilt and twist grain boundaries are described using macroscopic metrics such as misorientation, the alignment of critical low-index planes, and the Schmid factor, but also in terms of microscopic metrics, by quantifying the local atomic structure and chemistry at the interface. These descriptors are used to create random-forest regression models, allowing for their relative importance to the grain boundary energy and decohesion stress to be better understood. Results show that while the energetics of the grain boundary were best described using the microscopic descriptors, the ability of the macroscopic descriptors to reasonably predict grain boundaries with low energy suggests a link between the crystallographic orientation and the resultant atomic structure that forms at the grain boundary within this regime. For grain boundary strength, neither microscopic nor macroscopic descriptors were able to fully capture the response individually. However, when both descriptor sets were utilized, the decohesion stress of the grain boundary could be accurately predicted. These results highlight the importance of considering both macroscopic and microscopic factors when constructing constitutive models for grain boundary systems, which has significant implications for both understanding the fundamental mechanisms at work and the ability to bridge length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stabilized Nanocrystalline Alloys: The Intersection of Grain Boundary Segregation with Processing Science

Processing science for nanocrystalline metals has largely focused on far-from-equilibrium methods that can generate many grain boundaries with excess defect energy. Conversely, the science of stabilizing nanocrystalline alloys has largely focused on the lowering of that excess defect energy through grain boundary segregation, bringing nanocrystalline structures closer to equilibrium. With increasing technological adoption of stabilized nanocrystalline alloys, there is a substantial need for research at the intersection of these two fields. This review lays out the basic thermodynamic issues of the two subfields and surveys the literature on the most common processing methods, including severe plastic deformation, ball milling, physical vapor deposition, and electrodeposition. We provide an overview of studies that have examined grain boundary segregation through each of these methods and identify general themes. We conclude that there is substantial scope for more systematic work at the intersection of these fields to understand how nonequilibrium processing affects grain boundary segregation.

Materials Science↗