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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effect of grain structure and strain rate on dynamic recrystallization and deformation behavior: A phase field-crystal plasticity model

Herein, a phase field (PF)-crystal plasticity (CP) model has been developed to study the effects of initial grain structures, recrystallized grain orientation, and strain rates on dynamic recrystallization and deformation behavior under stress states typical of the Shear Assisted Processing and Extrusion (ShAPE) process. The model takes the geometrically necessary dislocation density as the nucleation criterion for recrystallization and minimizes the deformation energy as the driving force of recrystallized grain growth. Using this model, the effects of grain orientations and strain rates on dynamic recrystallization and deformation behavior were simulated. The results demonstrate that (1) a polycrystalline structure with the texture observed in ShAPE process has the lowest yield stress under the ShAPE stress conditions, (2) the recrystallized grains with the texture observed in ShAPE process largely soften the materials, and (3) higher shear strain rate or rotation speed results in larger magnitude of material softening.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Lawson, John W.↗
DOE OSTI2016

Structure evolution of zinc oxide thin films deposited by unbalance DC magnetron sputtering

Zinc oxide (ZnO) thin films are deposited on corning glass substrates using unbalanced DC magnetron sputtering. The effect of growth temperature on surface morphology and crystallographic orientation of ZnO thin film is studied using atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques. The surface morphology and crystallographic orientation of ZnO thin film are transformed against the increasing of growth temperature. The mean grain size of film and the surface roughness are inversely and directly proportional towards the growth temperature from room temperature to 300 °C, respectively. The smaller grain size and finer roughness of ZnO thin film are obtained at growth temperature of 400 °C. The result of AFM analysis is in good agreement with the result of XRD analysis. ZnO thin films deposited in a series of growth temperatures have hexagonal wurtzite polycrystalline structures and they exhibit transformations in the crystallographic orientation. The results in this study reveal that the growth temperature strongly influences the surface morphology and crystallographic orientation of ZnO thin film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Direct Ab Initio Simulation of the Synthesis of BaZrO 3 and the Microstructure Impacts on Proton Transport

Controlling and predicting the processing-structure-performance relationship in functional materials is a grand challenge in materials science, with important implications for a wide range of emerging applications; a high fidelity understanding of the performance impact of microstructures formed under synthesis conditions is required to develop advanced materials, such as solid-state fuel cells and electrolyzers. Using the ceramic BaZrO 3 as a case study, we directly simulate the synthesis and investigate how proton transport is dictated by microstructures. We develop a framework that couples density functional theory (DFT), machine-learning interatomic potential (MLIP) driven molecular dynamics, and grand canonical Monte Carlo to perform large-scale, microstructure-resolved, atomistic simulations of proton transport in experimentally representative polycrystalline structures. Our fully ab initio approach, using a MLIP as a proxy for DFT, allows us to quantify the competition between two distinct diffusion mechanisms: one associated with grain-boundary regions and another within grains. When the impacts of grain boundaries are taken into account, proton transport exhibits substantial deviation from the bulk oxide limit. This addresses long-standing discrepancies between theory and experiments. Our integrated approach provides atomistic insight into microstructure-dependent proton pathways in BaZrO 3 and establishes a general protocol for predicting processing-structure-performance relationships.

organic↗
DOE OSTI2016

Low-temperature self-limiting atomic layer deposition of wurtzite InN on Si(100)

In this work, we report on self-limiting growth of InN thin films at substrate temperatures as low as 200 °C by hollow-cathode plasma-assisted atomic layer deposition (HCPA-ALD). The precursors used in growth experiments were trimethylindium (TMI) and N{sub 2} plasma. Process parameters including TMI pulse time, N{sub 2} plasma exposure time, purge time, and deposition temperature have been optimized for self-limiting growth of InN with in ALD window. With the increase in exposure time of N{sub 2} plasma from 40 s to 100 s at 200 °C, growth rate showed a significant decrease from 1.60 to 0.64 Å/cycle. At 200 °C, growth rate saturated as 0.64 Å/cycle for TMI dose starting from 0.07 s. Structural, optical, and morphological characterization of InN were carried out in detail. X-ray diffraction measurements revealed the hexagonal wurtzite crystalline structure of the grown InN films. Refractive index of the InN film deposited at 200 °C was found to be 2.66 at 650 nm. 48 nm-thick InN films exhibited relatively smooth surfaces with Rms surface roughness values of 0.98 nm, while the film density was extracted as 6.30 g/cm{sup 3}. X-ray photoelectron spectroscopy (XPS) measurements depicted the peaks of indium, nitrogen, carbon, and oxygen on the film surface and quantitative information revealed that films are nearly stoichiometric with rather low impurity content. In3d and N1s high-resolution scans confirmed the presence of InN with peaks located at 443.5 and 396.8 eV, respectively. Transmission electron microscopy (TEM) and selected area electron diffraction (SAED) further confirmed the polycrystalline structure of InN thin films and elemental mapping revealed uniform distribution of indium and nitrogen along the scanned area of the InN film. Spectral absorption measurements exhibited an optical band edge around 1.9 eV. Our findings demonstrate that HCPA-ALD might be a promising technique to grow crystalline wurtzite InN thin films at low substrate temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effects of Forming Pressure on Physicochemical Properties of YBCO Ceramics

This article details the solid-state synthesis of high-temperature superconducting YBa{sub 2}Cu{sub 3}O{sub 7−x}. Tests were carried out on samples formed at different pressures (200, 400, 600 and 800 MPa) before being annealed under pure oxygen. The X-ray diffraction method showed that, regardless of the forming pressure, the samples contain about 97 wt.% of Y-123 phase. SEM images showed a polycrystalline structure of samples of similar grain size and number of pores (intergranular spaces). The values of critical temperatures (T{sub c0}), determined from magnetoresistance measurements, are about 91.5 K for all samples, and the T{sub c0} temperatures do not depend on sample-forming pressure. Magnetoresistance measurements have shown that samples formed with higher pressures exhibit smaller changes in T{sub c0} and superconducting transition width ΔT due to the influence of the H{sub DC} magnetic field, than the samples formed with lower pressures. Values of specific resistance determined by the use of van der Pauw method at 300 K is about 2 mΩcm for all samples. The critical temperatures (T cintra) of grains and critical current densities at 77 K were determined from AC magnetic susceptibility measurements, and they are about 91.6 K and 400 A cm{sup −2}, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Influence of Thickness on the Structural, Optical and Magnetic Properties of Bismuth Ferrite Thin Films

In this paper, the effect of thickness on the structural, optical, and magnetic properties of the BiFeO{sub 3} (BFO) thin films formed on a glass substrate by the chemical solution deposition has been studied. The sol-gel method combined by the spin-coating technique is used to fabricate BFO thin films. The XRD analysis indicated that BFO thin films had a rhombohedral perovskite structure. Polycrystallinity, smooth and compact surface morphology, and uniform size distribution, as well as average thickness of layers, were observed in FESEM images. UV-vis spectra showed that the absorption coefficient and energy bandgap increased by increasing the thickness of films. VSM measurements indicated that the thin films showed a behavior between weak ferromagnetic and anti-ferromagnetism for all samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Physical properties of RF magnetron sputtered GaN/n-Si thin film: impacts of RF power

GaN thin film was successfully produced on n-Si(100) substrate by RF magnetron sputter under different RF power. Experimental measurement techniques such as UV/Vis spectroscopy, field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), atomic force microscopy (AFM), and Micro-Raman Spectroscopy were used to research effects of Radio Frequency power on physical properties of produced thin film. It has been found that produced thin film was polycrystalline structure with (100) and (110) planes of hexagonal GaN from X-ray diffraction measurement result. It also proved that increasing RF power gives rise to deterioration in crystal quality of GaN thin film. Reason of this deterioration was discussed. It has been achieved that increasing RF power has resulted in decreasing optical band gap energy of GaN thin film. Reasons for these changes in optical band gap energy were explained. It was seen that some thin films were grown as layer-plus-island mode (Stranski–Krastanov growth mode) and others were grown as layer-by-layer growth mode (Frank van der Merwe mode) from AFM analysis. It has been found that increasing RF power has resulted in improvement of surface morphology of thin film from field emission scanning electron microscopy analysis. However, reaching RF power to 125 W leads to start to deteriorate of surface of GaN thin film. The reasons for this have been discussed. E{sub 1}(TO) transverse optical phonon mode of hexagonal GaN with different intensity was detected from Micro-Raman Spectroscopy measurement. The reasons for this difference have been discussed. It was concluded that RF power has played a significant role in growing high quality GaN thin film. Morphological, structural, and optical properties of GaN thin film were enhanced by controlling RF power, making them a potential candidate for LED, solar cell, diode application.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Three-dimensional dendritic needle network model for alloy solidification

Here, we present a three-dimensional (3D) formulation of the multiscale Dendritic Needle Network (DNN) model for dendritic microstructure growth. This approach is aimed at simulating quantitatively the solidification dynamics of complex hierarchical networks in spatially extended dendritic arrays, hence bridging the scale gap between phase-field simulations at the scale of a few dendrites and coarse-grained simulations on the larger scale of entire polycrystalline structures. In the DNN model, the dendritic network is represented by a network of branches that interact through the solutal diffusion field. The tip velocity V(t) and tip radius ρ(t) of each needle is determined by combining a standard solvability condition that fixes the product ρ 2 V and a solute flux conservation condition that fixes the product ρV 2 in 2D and ρV in 3D as a function of a solutal flux intensity factor ℱ(t). The latter measures the intensity of the solute flux in the dendrite tip region and can be calculated by contour (2D) or surface (3D) integration around the tip of each needle. We first present an extended formulation of the 2D DNN model where needles have a finite thickness and parabolic tips. This formulation remains valid for a larger range of tip Péclet number than the original thin needle formulation and is readily extended to 3D needles with paraboloidal tips. The 3D DNN model based on this thick-needle formulation is developed for both isothermal and directional solidification. Model predictions are validated by comparisons with known analytical solutions that describe the early transient and steady-state growth regimes. We exploit the power of the DNN model to characterize the competitive growth of well-developed secondary branches in 3D on the scale of the diffusion length. The results show that the length of active secondary branches increases as a power law of distance behind the tip with an exponent in good quantitative agreement with experimental measurements. Finally, we apply the model to simulate the three-dimensional directional solidification of an Al-7wt% Si alloy, which we directly compare to observed microstructures from microgravity experiments onboard the International Space Station. The predictions of selected microstructural features, such as dendrite arm spacings, show a good agreement with experiments. The computationally-efficient DNN model opens new avenues for investigating the dynamics of large dendritic arrays at length and time scales relevant to solidification experiments and processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultimate compressive strength and severe plastic deformation of equilibrated single-crystalline copper nanoparticles

Mechanical properties and deformation mechanisms of defect-free copper nanoparticles are investigated by combining experiments with atomistic simulations. The compressive strength of the particles increases with decreasing size and tends to saturate near the theoretical strength in the small-size limit. In this limit, the intrinsic size dependence of the strength is governed by the stochastic nature of dislocation nucleation near the particle surface. The particle deformation process evolves from the initial strain softening to strain hardening as the particle accumulates residual damage. The normalized strength-size relation for Cu is compared with those for Au, Ni, and Pt. The lack of universal behavior among the four FCC metals is discussed. Heavily deformed Cu nanoparticles develop polycrystalline structures and change the lattice orientation from [111] to [110]. The experiments and simulations reveal the twinning mechanism of the lattice rotation leading to the new grain formation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Atomistic understanding of interdependence of crystal growth of two seeds embedded in glass

Recent results showed that during growth, a crystal seed embedded in glass experiences nonuniform forces from the host matrix. This result raised the possibility that during devitrification of glass, the growth of a crystal can be affected by the presence of neighboring crystals. To investigate the nature of any such interdependence of growth of neighboring crystals, atomic scale morphology of two seeds growing in a glass matrix was simulated as a function of their separation and relative misorientation. The results show a coupled rotation of seeds driven by (1) non-uniform forces from the surrounding glass, and (2) mutual interactions between the seeds. At small separations and low misorientation, each seed rotates toward perfect alignment, ultimately forming a single crystal. The onset and rate of alignment, as well as subsequent crystal growth, are strongly dependent on the growth temperature. In contrast, at larger separations and higher misorientation, the seeds cannot achieve full alignment before coalescing, resulting in polycrystalline structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tuning transition metal nanoparticles on a non-traditional support via experimental design

The ability to control metal nanoparticle size and morphology on supported catalysts is crucial for optimizing catalytic performance in targeted applications. Here, this work presents a systematic approach for tuning Ni particle and crystallite size on an unconventional, low-porosity silica fume support through select thermal treatments. The catalyst was synthesized via the deposition of nickelocene onto silica fume, resulting in well-dispersed Ni nanoparticles. A face-centered central composite design was employed to systematically assess the effects of time, temperature, and sintering gas environment on metal particle growth. The results demonstrate that the sintering gas environment is the primary factor governing particle and crystallite evolution, with temperature as the next most significant influence. Nickel nanoparticles sintered at temperatures of 650 °C and above under inert conditions exhibited substantial growth and polycrystalline structures, whereas samples treated in oxidative environments formed NiO, restricting particle mobility. Minimally oxidative (500 ppm O₂) environments facilitated rapid sintering while effectively removing residual ligands from the one-step nickelocene deposition process. Extensive structural characterization via a combination of scanning transmission electron microscopy, X-ray diffraction, hydrogen temperature programmed reduction, and small-angle X-ray scattering revealed that oxidative treatments enhanced metal-support interactions, as evidenced by increased reduction temperatures and narrower particle size distributions. These findings establish quantitative relationships between sintering parameters and Ni nanoparticle characteristics, providing a framework for rational catalyst design through controlled thermal treatments. This methodology is broadly applicable to other catalytic systems and provides a quantitative foundation for catalyst design.

CVD↗
DOE OSTI2016

A slice of an aluminum particle: Examining grains, strain and reactivity

The Combustion Institute Micron-scale aluminum (Al) particles are plagued by incomplete combustion that inhibits their reactivity. One approach to improving reactivity is to anneal Al particles to increase dilatational (volumetric) strain which has also been linked to increased combustion performance. While optimal annealing temperatures have been identified (roughly 300 °C), little is known about cooling rate effects on particle combustion performance. This study examines the effect of quenching after annealing Al microparticles to 100, 200 and 300 °C on intra-particle dilatational strain and reactivity. Synchrotron X-ray diffraction analysis of the particles reveals the cooling rates in the range from 0.007 to 0.38 K/s have little effect on the dilatational strain of the aluminum-core, alumina-shell particles. The annealed and quenched Al particles were then combined with a metal oxidizer (copper oxide) to examine reactivity. Flame propagation experiments follow the same trend: flame speeds are unchanged until a critical annealing temperature of 300 °C is reached and performance is maintained for each annealing temperature regardless of cooling rate. These results show that altering the mechanical properties and combustion performance of Al particles is strongly dependent on the annealing temperature and unchanged with variation in cooling rate. The contributions from elastic and plastic deformation mechanisms on strain are also considered and additional experimental results are shown on the microstructure of an Al particle. Focused ion beam milling of an Al particle to electron transparency was combined with transmission electron microscope imaging in order to examine the microstructure of the Al particles. This confirmed that the Al microparticles have a polycrystalline structure shown by grains all exceeding 100 nm in size.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Controlling the Reconstruction of Ni/CeO 2 Catalyst during Reduction for Enhanced CO Methanation

Reductive pretreatment is an important step for activating supported metal catalysts but has received little attention. In this study, reconstruction of the supported nickel catalyst was found to be sensitive to pretreatment conditions. In contrast to the traditional activation procedure in hydrogen, activating the catalyst in syngas created supported Ni nanoparticles with a polycrystalline structure containing an abundance of grain boundaries. The unique post-activation catalyst structure offered enhanced CO adsorption and an improved CO methanation rate. The current strategy to tune the catalyst structure via manipulating the activation conditions can potentially guide the rational design of other supported metal catalysts.

42 ENGINEERING↗
DOE OSTI2019

A Monte Carlo Model of Irradiation-Induced Recrystallization in Polycrystalline UMo Fuels

Experiments show that irradiation-induced recrystallization speeds up the swelling kinetics in U10wt%Mo fuels. However, recrystallization mechanisms and the effect of initial grain microstructures on recrystallization kinetics are still unclear. In this work a Monte Carlo model coupling the rate theory of defect evolution has been developed to study the irradiation-induced recrystallization. The rate theory is used to describe the spatial evolution of gas bubbles, interstitials and interstitial loops; First-Passage Kinetic Monte Carlo (FPKMC) approach is used to describe the fast and strongly anisotropic migration of interstitials, and a Cellular Automata method is used to model the formation of recrystallized grains. With the assumption that recrystallization may occur when the local interstitial loop density is larger than a given critical value, simulation results reveal that 1) recrystallized grains first nucleate on grain boundaries and the recrystallization zone front moves to the center of original coarse grains in the UMo matrix, and 2) recrystallization starts earlier in coarse polycrystalline structures, while the overall recrystallization kinetics decreases with increasing grain size. These results agree with experimental observations. The comparison of recrystallization kinetics obtained from experiments and modeling suggests that the interstitial loop accumulation leads to the recrystallization and the interstitial loop growth is suppressed inside coarse grains due to the over-pressured intra-granular gas bubbles.

Frazier, William E.↗
DOE OSTI2014

Synthesis of ZnO nanorod–nanosheet composite via facile hydrothermal method and their photocatalytic activities under visible-light irradiation

ZnO composite films consisting of ZnO nanorods and nanosheets were prepared by low-temperature hydrothermal processing at 80 °C on seeded glass substrates. The seed layer was coated on glass substrates by sol–gel dip-coating and pre-heated at 300 °C for 10 min prior to hydrothermal growth. The size of the grain formed after pre-heat treatment was ∼40 nm. A preferred orientation seed layer at the c-axis was obtained, which promoted vertical growth of the ZnO nanorod arrays and formation of the ZnO nanosheets. X-ray diffraction patterns and high-resolution transmission electron microscope (HR-TEM) images confirmed that the ZnO nanorods and nanosheets consist of single crystalline and polycrystalline structures, respectively. Room temperature photoluminescence spectra of the ZnO nanorod–nanosheet composite films exhibited band-edge ultraviolet (UV) and visible emission (blue and green) indicating the formation of ZnO crystals with good crystallinity and are supported by Raman scattering results. The formation of one-dimensional (1D) ZnO nanorod arrays and two-dimensional (2D) ZnO nanosheet films using seeded substrates in a single low-temperature hydrothermal step would be beneficial for realization of device applications that utilize substrates with limited temperature stability. The ZnO nanorods and nanosheets composite structure demonstrated higher photocatalytic activity during degradation of aqueous methylene blue under visible-light irradiation. -- Graphical abstract: Schematic illustration of ZnO nanorod–nanosheet composite structure formation by hydrothermal at low-temperature of 80 °C against time. Highlights: • Novel simultaneous formation of ZnO nanorods and nanosheets composite structure. • Facile single hydrothermal step formation at low-temperature. • Photoluminescence showed ultraviolet and visible emission. • Feasible application on substrates with low temperature stability. • Improved photocatalytic activity under visible-light irradiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Compositional analysis and depth profiling of thin film CrO{sub 2} by heavy ion ERDA and standard RBS: a comparison

Chromium dioxide (CrO{sub 2}) thin film has generated considerable interest in applied research due to the wide variety of its technological applications. It has been extensively investigated in recent years, attracting the attention of researchers working on spintronic heterostructures and in the magnetic recording industry. However, its synthesis is usually a difficult task due to its metastable nature and various synthesis techniques are being investigated. In this work a polycrystalline thin film of CrO{sub 2} was prepared by electron beam vaporization of Cr{sub 2}O{sub 3} onto a Si substrate. The polycrystalline structure was confirmed through XRD analysis. The stoichiometry and elemental depth distribution of the deposited film were measured by ion beam nuclear analytical techniques heavy ion elastic recoil detection analysis (ERDA) and Rutherford backscattering spectrometry (RBS), which both have relative advantage over non-nuclear spectrometries in that they can readily provide quantitative information about the concentration and distribution of different atomic species in a layer. Moreover, the analysis carried out highlights the importance of complementary usage of the two techniques to obtain a more complete description of elemental content and depth distribution in thin films. - Graphical abstract: Heavy ion elastic recoil detection analysis (ERDA) and Rutherford backscattering spectrometry (RBS) both have relative advantage over non-nuclear spectrometries in that they can readily provide quantitative information about the concentration and distribution of different atomic species in a layer. Highlights: Black-Right-Pointing-Pointer Thin films of CrO{sub 2} have been grown by e-beam evaporation of Cr{sub 2}O{sub 3} target in vacuum. Black-Right-Pointing-Pointer The composition was determined by heavy ion-ERDA and RBS. Black-Right-Pointing-Pointer HI-ERDA and RBS provided information on the light and heavy elements, respectively.

36 MATERIALS SCIENCE↗