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At least 739 records · Page 41

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NASA NTRS1993

Thermal shock resistance of ceramic matrix composites

The experimental and analytical investigation of the thermal shock phenomena in ceramic matrix composites is detailed. The composite systems examined were oxide-based, consisting of an aluminosilicate matrix with either polycrystalline aluminosilicate or single crystal alumina fiber reinforcement. The program was divided into three technical tasks; baseline mechanical properties, thermal shock modeling, and thermal shock testing. The analytical investigation focused on the development of simple expressions for transient thermal stresses induced during thermal shock. The effect of various material parameters, including thermal conductivity, elastic modulus, and thermal expansion, were examined analytically for their effect on thermal shock performance. Using a simple maximum stress criteria for each constituent, it was observed that fiber fracture would occur only at the most extreme thermal shock conditions and that matrix fracture, splitting parallel to the reinforcing fiber, was to be expected for most practical cases. Thermal shock resistance for the two material systems was determined experimentally by subjecting plates to sudden changes in temperature on one surface while maintaining the opposite surface at a constant temperature. This temperature change was varied in severity (magnitude) and in number of shocks applied to a given sample. The results showed that for the most severe conditions examined that only surface matrix fracture was present with no observable fiber fracture. The impact of this damage on material performance was limited to the matrix dominated properties only. Specifically, compression strength was observed to decrease by as much as 50 percent from the measured baseline.

Carper, D. M.↗

DOE OSTI2020

Method and system for preparing polycrystalline group III metal nitride

A process of preparing polycrystalline group III nitride chunks comprising the steps of (a) placing a group III metal inside a source chamber; (b) flowing a halogen-containing gas over the group III metal to form a group III metal halide; (c) contacting the group III metal halide with a nitrogen-containing gas in a deposition chamber containing a foil, the foil comprising at least one of Mo, W, Ta, Pd, Pt, Ir, or Re; (d) forming a polycrystalline group III nitride layer on the foil within the deposition chamber; (e) removing the polycrystalline group III nitride layer from the foil; and (f) comminuting the polycrystalline group III nitride layer to form the polycrystalline group III nitride chunks, wherein the removing and the comminuting are performed in any order or simultaneously.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Predicting Quantum Criticality in Single-Crystalline Ce 2 Ru 3 Ge 5

Strongly correlated f-electron systems are known to host exotic quantum states, such as quantum criticality, complex order parameters, and unconventional superconductivity. However, the appearance of these exotic states is difficult to predict, making the study of quantum critical behavior challenging, especially in ferromagnetic materials. Herein, we report a structure–property map for Ce 2 M 3 X 5 (M = transition metal; X = main group element) that aids in the targeted design of materials likely to exhibit quantum criticality. Guided by this map, we report on the synthesis of single-crystalline Ce 2 Ru 3 Ge 5 and provide, for the first time, magnetic susceptibility, heat capacity, resistivity, and magnetoresistance measurements on single crystals. Here, we observe a weak ferromagnetic-like response at 7.5 K, which is contrasted with the bulk ferromagnetic ordering that appears in polycrystalline samples. Non-Fermi liquid behavior is seen in the temperature dependent electrical resistivity and heat capacity of the single crystals, suggesting proximity to a ferromagnetic quantum critical point without chemical or physical pressure. Given the contrast with previous reports of polycrystals, these results lead us to propose that single crystalline Ce 2 Ru 3 Ge 5 is intrinsically tuned into the vicinity of a ferromagnetic quantum critical point.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Multi-scale boron penetration toward stabilizing nickel-rich cathode

Nickel-rich layered oxides LiNi x Co y Mn 1-x-y O 2 (x≥0.8) have been recognized as the preferred cathode materials to develop lithium-ion batteries with high energy density (>300Wh kg -1 ). However, the poor cycling stability and rate capability stemming from intergranular cracks and sluggish kinetics hinder their commercialization. To address such issues, a multi-scale boron penetration strategy is designed and applied on the polycrystalline LiNi 0.83 Co 0.11 Mn 0.06 O 2 particles that are pre-treated with pore construction. The lithium-ion conductive lithium borate in grain gaps functions as the grain binder that can bear the strain/stress from anisotropic contraction/expansion, and provides more pathways for lithium-ion diffusion. As a result, the intergranular cracks are ameliorated and the lithium-ion diffusion kinetics is improved. Moreover, the coating layer separates the sensitive cathode surface and electrolyte, helping to suppress the parasitic reactions and related gas evolution. In addition, the enhanced structural stability is acquired by strong B-O bonds with trace boron doping. As a result, the boron-modified sample with an optimized boron content of 0.5% (B5-NCM) exhibits a higher initial discharge capacity of 205.5mAh g -1 at 0.1C (1C=200mA g -1 ) and improved capacity retention of 81.7% after 100 cycles at 1C. Furthermore, the rate performance is distinctly enhanced by high lithium-ion conductive LBO (175.6mAh g -1 for B5-NCM and 154.6mAh g -1 for B0-NCM at 5C).

25 ENERGY STORAGE↗

DOE OSTI2021

Phase transformations, microstructural refinement and defect evolution mechanisms in Al-Si alloys under non-hydrostatic diamond anvil cell compression

Non-hydrostatic compression of materials using a diamond anvil cell (DAC) can transform equilibrium microstructure of an alloy to novel, potentially metastable states. In this study, in situ synchrotron X-ray diffraction (XRD) during compression up to 24 GPa and subsequent ex situ, high resolution analytical electron microscopy (AEM) after decompression of an Al-Si alloy provided insight into the crystallographic changes during the compression as well as microstructural refinement, and defect structures caused by such a high pressure compression-decompression process. Pressure resolved in-situ synchrotron XRD was used to detail the phase transformation pathway of the eutectic Si phase in Al-Si alloy, from Si-I → Si-XI → Si-V during compression, and a final transformation predominantly to Si-III after decompression. Using scanning and transmission electron microscopy (S/TEM), site specific analysis of the alloy immediately underneath the anvil contact surface demonstrated a highly complex microstructure. A narrow region of thick amorphous Al oxide interspersed with nanocrystalline grains was found at the top surface. Underneath this Al oxide, while the majority the eutectic Si was transformed into highly-deformed, polycrystalline (PC) Si-III, a complex intermediate layer was discovered at the interface between Al and Si, comprised of a small fraction of Al nanocrystals and a majority of nanocrystalline Si-I. This combination of pressure resolved in-situ synchrotron XRD coupled with subsequent high resolution, electron microscopy resolved the phase transformation as well as non-equilibrium microstructures in a metallic alloy induced by a non-hydrostatic high pressure compression followed by decompression.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Continuum Dislocation Dynamics Crystal Plasticity Approach to Irradiated Body-Centered Cubic α-Iron

Radiation-induced embrittlement of reactor pressure vessel (RPV) steels can potentially limit the operating life of nuclear power plants. Over extended exposure to radiation doses, these body-centered cubic (BCC) irons demonstrate irradiation damage. Here, we present a continuum dislocation density (CDD) crystal plasticity model to capture the interaction among dislocations and self-interstitial atom (SIA) loops in α-iron. We demonstrate the importance of modeling cross slip using a combined stochastic Monte Carlo approach and the role of slip system strength anisotropy in capturing stochastic cross slip interactions. Through these captured interactions, the CDD crystal plasticity model can capture both the stress response and the physical evolution of dislocations on different slip system planes. Single-crystal verification experiments are used to calibrate the CDD crystal plasticity model, and a set of simplified polycrystalline simulations demonstrates the model’s ability to capture the stress response from tensile experiments on α-iron.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Applications of diamond films and related materials; Proceedings of the 1st International Conference, Auburn, AL, Aug. 17-22, 1991

The present conference discusses the nucleation and growth of diamond from hydrocarbons, the cutting tool performance of CVD thick-film diamond, the characterization of CVD diamond grinding powder, industrial applications of crystalline diamond-coated tools, standardized SEM tribometry of diamond-coated substrates, residual stress in CVD diamond films, the optical properties of CVD diamond films, polycrystalline diamond films for optical applications, and diamond growth on ferrous metals. Also discussed are ion beam-irradiation smoothing of diamond films, electronic circuits on diamond substrates, diamond-laminated surfaces for evaporative spray cooling, electron devices based on the unique properties of diamond, diamond cold cathodes, thin-film diamond microstructure applications, Schottky diodes from flame-grown diamond, diamond films for thermionic applications, methods of diamond nucleation and selective deposition, high-rate/large-area diamond film production, halogen-assisted diamond growth, the economics of diamond technology, and the optical and mechanical properties of diamondlike films.

Tzeng, Yonhua↗

NASA NTRS2011

Nanoscale Metal Oxide Semiconductors for Gas Sensing

A report describes the fabrication and testing of nanoscale metal oxide semiconductors (MOSs) for gas and chemical sensing. This document examines the relationship between processing approaches and resulting sensor behavior. This is a core question related to a range of applications of nanotechnology and a number of different synthesis methods are discussed: thermal evaporation- condensation (TEC), controlled oxidation, and electrospinning. Advantages and limitations of each technique are listed, providing a processing overview to developers of nanotechnology- based systems. The results of a significant amount of testing and comparison are also described. A comparison is made between SnO2, ZnO, and TiO2 single-crystal nanowires and SnO2 polycrystalline nanofibers for gas sensing. The TECsynthesized single-crystal nanowires offer uniform crystal surfaces, resistance to sintering, and their synthesis may be done apart from the substrate. The TECproduced nanowire response is very low, even at the operating temperature of 200 C. In contrast, the electrospun polycrystalline nanofiber response is high, suggesting that junction potentials are superior to a continuous surface depletion layer as a transduction mechanism for chemisorption. Using a catalyst deposited upon the surface in the form of nanoparticles yields dramatic gains in sensitivity for both nanostructured, one-dimensional forms. For the nanowire materials, the response magnitude and response rate uniformly increase with increasing operating temperature. Such changes are interpreted in terms of accelerated surface diffusional processes, yielding greater access to chemisorbed oxygen species and faster dissociative chemisorption, respectively. Regardless of operating temperature, sensitivity of the nanofibers is a factor of 10 to 100 greater than that of nanowires with the same catalyst for the same test condition. In summary, nanostructure appears critical to governing the reactivity, as measured by electrical resistance of these SnO2 nanomaterials towards reducing gases. With regard to the sensitivity of the different nascent nanostructures, the electrospun nanofibers appear preferable

Hunter, Gary W.↗

DOE OSTI2020

In situ temperature profile measurements with high-energy X-rays as a probe of optical floating zone crystal growth environment

The ability of optical floating zone (OFZ) furnaces to rapidly produce large single crystals of complex emerging materials has had a transformative effect on many scientific fields that require samples of this type. However, the crystal growth process within the OFZ furnace is not well understood owing to the challenges involved in monitoring the high-temperature crystal growth process. Novel beamline-compatible optical furnaces that approximate the inhomogeneous growth environment within an OFZ furnace have been fabricated and tested in high-energy synchrotron beamlines. In this paper, it is demonstrated that temperature profiles can be effectively extracted from powder diffraction data collected on polycrystalline ceramic rods heated at their tip. Furthermore, these measured temperature profiles can be accurately reproduced using a heat-transfer model that accounts for solid-state thermal conduction, partial sample lamp power absorption, convective air cooling and radiative cooling, allowing key thermal parameters such as thermal conductivity to be extracted from experimental data.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE↗

DOE OSTI2020

Synthesis, transport properties and electronic structure of p-type Cu 1+x Mn 2–x InTe 4 ( x = 0, 0.2, 0.3)

The synthesis, electronic structure and temperature dependent transport properties of polycrystalline Cu 1+x Mn 2–x InTe 4 (x = 0, 0.2, 0.3) are reported for the first time. These quaternary chalcogenides were synthesized by direct reaction of the elements, followed by solid state annealing and hot press densification. The thermal conductivity is low for all specimens and intrinsic to the material system. Furthermore, the off-stoichiometry specimens illustrate the sensitivity of the transport properties to stoichiometry, with a greater than two-orders-of magnitude increase in carrier concentration with increased Cu content. First principles calculations of the electronic structure are also reported, and are in agreement with the experimental data. Here, this fundamental investigation shows the potential towards further optimization of the electrical properties that, in addition to the intrinsically low thermal conductivity, provides a basis for further research into the viability of this material system for potential energy-related applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Low Energy Sputter Yields for Diamond, Carbon-Carbon Composite, and Molybdenum Subject to Xenon Ion Nombardment

Sputter yields have been measured for polycrystalline diamond, single crystal diamond, a carbon-carbon composite, and molybdenum subject to bombardment with xenon. The tests were performed using a 3 cm Kaufman ion source to produce incident ions with energy in the range of 150 - 750 eV and profilometry based technique to measure the amount of sputtered material.

sputter yields Diamond Molybdenum subject Xenon Io↗

DOE OSTI2020

Broadband, millimeter-wave antireflection coatings for large-format, cryogenic aluminum oxide optics

Here, we present two prescriptions for broadband (~77 -252 GHz), millimeter-wave antireflection coatings for cryogenic, sintered polycrystalline aluminum oxide optics: one for large-format (700 mm diameter) planar and plano–convex elements, the other for densely packed arrays of quasi-optical elements—in our case, 5 mm diameter half-spheres (called “lenslets”). The coatings comprise three layers of commercially available, polytetrafluoroethylene-based, dielectric sheet material. The lenslet coating is molded to fit the 150 mm diameter arrays directly, while the large-diameter lenses are coated using a tiled approach. We review the fabrication processes for both prescriptions, then discuss laboratory measurements of their transmittance and reflectance. In addition, we present the inferred refractive indices and loss tangents for the coating materials and the aluminum oxide substrate. We find that at 150 GHz and 300 K the large-format coating sample achieves (97±2)% transmittance, and the lenslet coating sample achieves (94±3)% transmittance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Furthermore, using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. Furthermore, the agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

Fusion materials↗

DOE OSTI2024

Cohesive phase-field chemo-mechanical simulations of inter- and trans- granular fractures in polycrystalline NMC cathodes via image-based 3D reconstruction

The optimal design and durable utilization of lithium-ion batteries necessitates an objective modeling approach to understand fracture and failure mechanisms. This paper presents a comprehensive chemo-mechanical modeling study focused on elucidating fracture-induced damage and degradation phenomena in the polycrystalline Li $\mathcal{x}$ Ni 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) cathode. An innovative approach that utilizes image-based reconstructed 3D geometry as finite element (FE) mesh input is employed to enhance the precision in capturing the convoluted architecture and morphological features. For accurately representing the intricate crack configurations within the polycrystalline system, we adopted the cohesive phase-field fracture (CPF) model. Through the integration of advanced image-based geometry reconstruction technique and the promising CPF modeling approach, lithium (de)intercalation induced crack evolution (e.g., nucleation, propagation, branching and diverse modes including inter-/trans-(intra-) granular patterns) and the resulting chemical degradation can be precisely captured, which is also compared and validated with numerical predictions using a continuum damage model. In particular, this model predicts fracture induced degradation under varying fracture properties of grain boundaries and charging rates; the conclusion that NMC particles comprised of larger grains are predicted to have less degradation than those with smaller grains can also be drawn. This comprehensive analysis provides valuable insights into the fracture and degradation within polycrystalline NMC cathodes.

25 ENERGY STORAGE↗

NASA NTRS1998

Some Properties of Re(sub 2)Te(sub 5) based Materials

One of the new approaches for developing thermoelectric materials with superior figures of merit is to look at materials which can be referred to as 'rattling' semiconductors.

coefficient values thermal conductivity electrical↗

DOE OSTI2023

Pyrolyzer Assisted Vapor Transport Deposition of Antimony-doped Cadmium Telluride

A new method for in-situ Sb doping of CdTe that uses a modified vapor transport deposition system is described. This modification enables control of the Sb concentration with a pyrolysis stage to enhance the doping efficiency. CdTe:Sb films under different deposition conditions are characterized by SEM, XRD, and CV measurements for determining morphology, crystal structure, and hole concentration. Variations of the Sb dopant heater and pyrolyzer temperatures do not affect the CdTe morphology and crystal structure. However, CV measurements show that a higher dopant heater or pyrolyzer temperature leads to higher hole concentration. In this study, CdTe: Sb films achieve a hole concentration of 1016 cm-3 and 10% doping efficiency when the dopant heater is 600C and the pyrolyzer temperature is 1100C. This demonstrates a path to produce high hole concentration polycrystalline CdTe film with a low concentration of dopant-induced defect.

14 SOLAR ENERGY↗

DOE OSTI2023

Degradation of electrical resistivity of tungsten following shielded neutron irradiation

A major challenge for heat transfer in nuclear materials is to ensure thermal mobility after high amounts of neutron irradiation. Tungsten is widely selected as a heat transfer material in fusion reactors. In metals, thermal conductivity is dominated by electrons’ ability to transfer energy. Neutron irradiation generates point defects, clusters, and solid transmutation (e.g.rhenium and osmium in tungsten), which inhibit electron motion. The purpose of this work is to quantify the irradiation-induced change in electron mobility and deconvolute transmutation and microstructural effects on observed changes to electron mobility. Single and polycrystalline tungsten were fast neutron irradiated in the High Flux Isotope Reactor at Oak Ridge National Laboratory to doses between 0.2 and 0.7 displacements per atom (dpa) and temperatures from 500 °C to 1000 °C. Grain growth was observed in all samples. Microstructure and transmutation were quantified. The geometric orientation of samples with elongated grains has been shown to affect electrical resistivity. A mathematical model was developed and used to deconvolute solid-solution transmutation, grain, and temperature-dependent lattice effects on resistivity. At ~0.4 dpa at ~590 °C, the combined resistivity degradation due to voids, vacancies, interstitials, and dislocations is estimated to be greater than the contribution from solid solution Re transmutation, which is greater than the contribution from grain boundaries. At doses of ~0.7 dpa at ~750 °C, solid solution Re contributions are greater than all other effects combined. As a result, this work establishes a basis to predict the effects of irradiation temperature and transmutation on thermal properties of tungsten and highlights the importance of irradiation temperature.

36 MATERIALS SCIENCE↗