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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Structural anomalies in undoped Gallium Arsenide observed in high resolution diffraction imaging with monochromatic synchrotron radiation

Novel, streak-like disruption features restricted to the plane of diffraction have recently been observed in images obtained by synchrotron radiation diffraction from undoped, semi-insulating gallium arsenide crystals. These features were identified as ensembles of very thin platelets or interfaces lying in (110) planes, and a structural model consisting of antiphase domain boundaries was proposed. We report here the other principal features observed in high resolution monochromatic synchrotron radiation diffraction images: (quasi) cellular structure; linear, very low-angle subgrain boundaries in (110) directions, and surface stripes in a (110) direction. In addition, we report systematic differences in the acceptance angle for images involving various diffraction vectors. When these observations are considered together, a unifying picture emerges. The presence of ensembles of thin (110) antiphase platelet regions or boundaries is generally consistent not only with the streak-like diffraction features but with the other features reported here as well. For the formation of such regions we propose two mechanisms, operating in parallel, that appear to be consistent with the various defect features observed by a variety of techniques.

Steiner, B.↗
NASA NTRS1989

Structural anomalies in undoped gallium arsenide observed in high-resolution diffraction imaging with monochromatic synchrotron radiation

Novel, streak-like disruption features restricted to the plane of diffraction have recently been observed in images obtained by synchrotron radiation diffraction from undoped, semi-insulating gallium arsenide crystals. These features were identified as ensembles of very thin platelets or interfaces lying in (110) planes, and a structural model consisting of antiphase domain boundaries was proposed. We report here the other principal features observed in high resolution monochromatic synchrotron radiation diffraction images: (quasi) cellular structure; linear, very low-angle subgrain boundaries in (110) directions, and surface stripes in a (110) direction. In addition, we report systematic differences in the acceptance angle for images involving various diffraction vectors. When these observations are considered together, a unifying picture emerges. The presence of ensembles of thin (110) antiphase platelet regions or boundaries is generally consistent not only with the streak-like diffraction features but with the other features reported here as well. For the formation of such regions we propose two mechanisms, operating in parallel, that appear to be consistent with the various defect features observed by a variety of techniques.

Steiner, B.↗
NASA NTRS2003

Growing Larger Crystals for Neutron Diffraction

Obtaining crystals of suitable size and high quality has been a major bottleneck in macromolecular crystallography. With the advent of advanced X-ray sources and methods the question of size has rapidly dwindled, almost to the point where if one can see the crystal then it was big enough. Quality is another issue, and major national and commercial efforts were established to take advantage of the microgravity environment in an effort to obtain higher quality crystals. Studies of the macromolecule crystallization process were carried out in many labs in an effort to understand what affected the resultant crystal quality on Earth, and how microgravity improved the process. While technological improvements are resulting in a diminishing of the minimum crystal size required, neutron diffraction structural studies still require considerably larger crystals, by several orders of magnitude, than X-ray studies. From a crystal growth physics perspective there is no reason why these 'large' crystals cannot be obtained: the question is generally more one of supply than limitations mechanism. This talk will discuss our laboratory s current model for macromolecule crystal growth, with highlights pertaining to the growth of crystals suitable for neutron diffraction studies.

Pusey, Marc↗
DOE OSTI2018

Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts

Modelling of processes involving deep Earth liquids requires information on their structures and compression mechanisms. However, knowledge of the local structures of silicates and silica (SiO 2 ) melts at deep mantle conditions and of their densification mechanisms is still limited. Here we report the synthesis and characterization of metastable high-pressure silica phases, coesite-IV and coesite-V, using in situ single-crystal X-ray diffraction and ab initio simulations. Their crystal structures are drastically different from any previously considered models, but explain well features of pair-distribution functions of highly densified silica glass and molten basalt at high pressure. Built of four, five-, and six-coordinated silicon, coesite-IV and coesite-V contain SiO 6 octahedra, which, at odds with 3 rd Pauling’s rule, are connected through common faces. Our results suggest that possible silicate liquids in Earth’s lower mantle may have complex structures making them more compressible than previously supposed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Utilizing guanine-coordinated Zn 2+ ions to determine DNA crystal structures by single-wavelength anomalous diffraction

The experimental phase determination of crystal structures of nucleic acids and nucleic acid–ligand complexes would benefit from a facile method. Even for double-stranded DNA, software-generated models are generally insufficiently accurate to serve as molecular replacement search models, necessitating experimental phasing. Here, it is demonstrated that Zn 2+ ions coordinated to the N7 atom of guanine bases generate sufficient anomalous signal for single-wavelength anomalous diffraction (SAD) phasing of DNA crystal structures. Using zinc SAD, three crystal structures of double-stranded DNA oligomers, 5'-AGGGATCCCT-3', 5'-GGGATCCC-3' and 5'-GAGGCCTC-3', were determined. By determining the crystal structure of one of these oligomers, GAGGCCTC, in the presence of Mg 2+ instead of Zn 2+ , it was demonstrated that Zn 2+ is not structurally perturbing. These structures allowed the analysis of structural changes in the DNA on the binding of analogues of the natural product mithramycin to two of these oligomers, AGGGATCCCT and GAGGCCTC. Zinc SAD may become a routine approach for determining the crystal structures of nucleic acids and their complexes with small molecules.

DNA–drug complexes↗
DOE OSTI2019

Interpreting Experimental Results from Shock Impacts on Single Crystal PETN in the Context of Continuum Models

Here we interpret previous experimental measurements of impacts on single crystal PETN in the context of a simple continuum model. Hugoniot calculations using the simple model framework under various limiting assumptions envelope measured Hugoniot states reasonably well and suggest that non-negligible deviatoric elastic strains may exist in the shock compressed state for weak impacts. An accompanying simple kinematic model for lattice deformation was used to estimate the expected shifts in X-ray diffraction peaks for the (211) plane under impacts normal to (110) planes. The results suggest that negligible relaxation of the deviatoric lattice deformation occurs on the short (10–20 ns) time and wave propagation (40–80 m) scales of laser-driven shock experiments, and that the corresponding elastic strains may be large. Because of the potentially large deviatoric elastic strains, the specific finite deformation strain measure used within thermomechanical single crystal models is of significant consequence, which is explored numerically by the comparison of isothermal purely elastic responses under uniaxial and simple shear deformations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Sensitivity and Limitations of Structures from X-ray and Neutron-Based Diffraction Analyses of Transition Metal Oxide Lithium-Battery Electrodes

Lithium transition metal oxides are an important class of electrode materials for lithium-ion batteries. Binary or ternary (transition) metal doping brings about new opportunities to improve the electrode’s performance and often leads to more complex stoichiometries and atomic structures than the archetypal LiCoO 2 . Rietveld structural analyses of X-ray and neutron diffraction data is a widely-used approach for structural characterization of crystalline materials. But, different structural models and refinement approaches can lead to differing results, and some parameters can be difficult to quantify due to the inherent limitations of the data. Here, through the example of LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA), we demonstrated the sensitivity of various structural parameters in Rietveld structural analysis to different refinement approaches and structural models, and proposed an approach to reduce refinement uncertainties due to the inexact X-ray scattering factors of the constituent atoms within the lattice. Furthermore, this refinement approach was implemented for electrochemically-cycled NCA samples and yielded accurate structural parameters using only X-ray diffraction data. The present work provides the best practices for performing structural refinement of lithium transition metal oxides.

25 ENERGY STORAGE↗
DOE OSTI2026

Microstructure Validation of Graph Theory Model-Derived Cooling Rates in the Wire Arc Additive Manufacturing of ER70S-6 Steel

Wire arc additive manufacturing (WAAM) enables high-rate fabrication of large metallic components, but spatial variations in thermal history can lead to microstructural heterogeneity that requires efficient process models to evaluate. This study evaluates whether cooling rates extracted from a graph theory model (GTM)-based thermal simulation are consistent with the microstructural evolution observed in an ER70S-6 WAAM wall. Thermal histories from the model were analyzed at selected build heights, and cooling rates were extracted from the final thermal excursion through the austenite phase field. Microstructures at corresponding locations were characterized using electron backscatter diffraction (EBSD) to quantify grain size distributions, and pearlite interlamellar spacing was used as an additional indicator of cooling behavior. The modeled cooling rates were highest near the substrate and generally decreased with build height, consistent with the observed reduction in the fine grain fraction and the progressive shift in the grain size distribution as build height increased. Pearlite spacing trends also supported the modeled cooling rate variation. These results indicate that GTM-derived thermal histories can be post-processed into metallurgically meaningful cooling rate estimates for WAAM steel builds and linked to dataset specific empirical grain size distribution relationships for process–thermal history–microstructure assessment.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Infrared Astronomical Satellite (IRAS) analysis, introduction

Stray light transmittance analysis on a design of the Infrared Astronomical Satellite (IRAS) is presented. The system was evaluated for scattered radiation propagation with the use of the APART (Arizon's Paraxial Analysis of Radiation Transfer), and the propagation of diffracted energy with both PADE (Paraxial Analysis of Diffracted Energy) and the GUERAP II programs. The scattered radiation analysis was performed by using both a 5% diffuse black on the baffle and vane surfaces and by using a mathematical model of the Martin Black scattering characteristics. The sources of infrared radiation and of radiation in the visible wavelengths are identified. Diffraction effects are dominant only at the large off-axis angles, except for a few specific cases and smaller angles. At the longer wavelengths the diffraction contributions go up significantly. It is the comparative increase which determines which propagation process predominates. Combined transmittance values are presented.

Source record↗
DOE OSTI2025

Modeling High Current Pulsed Discharge in AA Battery Cathodes: The Effect of Localized Charging during Rest

During high current operation, substantial heterogeneity develops within battery cathodes, particularly when their thickness is large. Heterogeneity relaxation during subsequent rest is important for understanding battery performance under pulsed conditions. Localized charge balancing phenomena within batteries at zero net current are not well understood and merit investigation. In this work, the heterogeneity within cathodes of commercial alkaline Zn–MnO 2 batteries is measured during discharge and monitored during rest using energy dispersive X-ray diffraction (EDXRD). Significant gradients in protonation form during discharge and partially relax under rest. It is demonstrated that the proton gradient relaxation is through local redox activity at zero net current, where local (de)protonation works to redistribute charge across the cathode thickness. To support this redox-based relaxation, a fundamental kinetic study on prismatic MnO 2 cathodes is conducted to determine an appropriate model to describe both discharge and charge kinetics of MnO 2 . These kinetics are incorporated into a computational model to simulate the proton gradient formation and partial relaxation under identical discharge conditions as the operando EDXRD experiments. Model and experimental data are found to be in excellent agreement, correctly predicting localized charge balancing at rest.

Batteries↗
DOE OSTI2016

α-Phase transformation kinetics of U – 8 wt% Mo established by in situ neutron diffraction

The α-phase transformation kinetics of as-cast U - 8 wt% Mo below the eutectoid temperature have been established by in situ neutron diffraction. α-phase weight fraction data acquired through Rietveld refinement at five different isothermal hold temperatures can be modeled accurately utilizing a simple Johnson-Mehl-Avrami-Kolmogorov impingement-based theory, and the results are validated by a corresponding evolution in the γ-phase lattice parameter during transformation that follows Vegard’s law. Neutron diffraction data is used to produce a detailed Time-Temperature-Transformation diagram that improves upon inconsistencies in the current literature, exhibiting a minimum transformation start time of 40 min at temperatures between 500 °C and 510 °C. Lastly, the transformation kinetics of U – 8 wt% Mo can vary significantly from as-cast conditions after extensive heat treatments, due to homogenization of the typical dendritic microstructure which possesses non-negligible solute segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of pore fluid chemistry on the mechanical behavior of a divalent compacted bentonite, an experimental and constitutive study

Ongoing research in isolating high-level nuclear waste and spent fuel has highlighted compacted bentonite as a suitable material for engineered barrier systems in deep geological repositories due to its extraordinary swelling and retention properties. This research focuses on the chemo-mechanical behavior of compacted bentonite exposed to different pore fluids with different concentrations and loading conditions. The study involves swelling pressure and compressibility experiments along with mineralogy analysis employing X-ray diffraction (XRD) and Cation exchange. The tests were conducted on BCV (a Mg/Ca- bentonite) compacted at a dry density of 1.48 ± .02 Mg/m 3 . An advanced chemical-mechanical constitutive model for unsaturated highly expansive clays was adopted to simulate the material response and better understand its behavior. The model is able to account for the main phenomena at both macro and microstructural levels and the interactions between them. The model successfully replicated experimental observations. The XRD analyses support the macroscopic observation, indicating that salinity impacts crystalline swelling as demonstrated by the reduction of basal spacing from 19.27 Å to 15.68 Å when the osmotic suction increases from 0 MPa to 33 MPa. The results suggested that the osmotic pressure generated by the concentration in the pore fluids promotes a reduction in swelling pressures, swelling strains, and crystalline swelling of clay minerals. Also, it affects the pre-consolidation stress and the compressibility of the compacted samples. In conclusion, it was also observed that both solution type and solution concentration impact the clay swelling pressure.

Chemo-mechanical constitutive model↗
DOE OSTI2015

Linking strain anisotropy and plasticity in copper metallization

The elastic anisotropy of copper leads to significant variation in the x-ray elastic constants (XEC), which link diffraction-based strain measurements to stress. An accurate depiction of the mechanical response in copper thin films requires a determination of an appropriate grain interaction model that lies between Voigt and Reuss limits. It is shown that the associated XEC weighting fraction, x*, between these limits provides a metric by which strain anisotropy can be quantified. Experimental values of x*, as determined by a linear regression scheme of diffraction data collected from multiple reflections, reveal the degree of strain anisotropy and its dependence on plastic deformation induced during in-situ and ex-situ thermal treatments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Synthesis of cerium oxide (CeO 2 ) by co-precipitation for application as a reference material for X-ray powder diffraction peak widths

Several methods can be used to obtain, from powder diffraction patterns, crystallite size and lattice strain of polycrystalline samples. Some examples are the Scherrer equation, Williamson–Hall plots, Warren/Averbach Fourier decomposition, Whole Powder Pattern Modeling, and Debye function analysis. To apply some of these methods, it is necessary to remove the contribution of the instrument to the widths of the diffraction peaks. Nowadays, one of the main samples used for this purpose is the LaB6 SRM660b commercialized by the National Institute of Standard Technology; the width of the diffraction peak of this sample is caused only by the instrumental apparatus. However, this sample can be expensive for researchers in developing countries. In this work, the authors present a simple route to obtain micron-sized polycrystalline CeO 2 that have a full width at half maximum comparable with the SRM660b and therefore it can be used to remove instrumental broadening.

de Lima Batista, Anderson Márcio↗
DOE OSTI2014

Iron on GaN(0001) pseudo-1 × 1 (1+1/(12) ) investigated by scanning tunneling microscopy and first-principles theory

We have investigated sub-monolayer iron deposition on atomically smooth GaN(0001) pseudo-1 × 1 (1+1/(12) ). The iron is deposited at a substrate temperature of 360 °C, upon which reflection high energy electron diffraction shows a transformation to a √(3)×√(3)-R30° pattern. After cooling to room temperature, the pattern transforms to a 6 × 6, and scanning tunneling microscopy reveals 6 × 6 reconstructed regions decorating the GaN step edges. First-principles theoretical calculations have been carried out for a range of possible structural models, one of the best being a Ga dimer model consisting of 2/9 monolayer of Fe incorporated into 7/3 monolayer of Ga in a relaxed but distorted structure.

36 MATERIALS SCIENCE↗