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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Orthorhombic cerium(III) carbonate hydroxide studied by synchrotron powder X-ray diffraction

Cerium(III) carbonate is a precursor material for the synthesis of various Ce-containing compounds. In this work, a synchrotron powder X-ray diffraction study of commercially obtained ‘cerium(III) carbonate hydrate' indicates that multiple Ce-containing phases are present. The majority phase CeCO 3 OH (52.49% wt ) was refined using an orthorhombic Pmcn structure model with a = 5.01019 (2) Å, b = 8.55011 (4) Å and c = 7.31940 (4) Å, which is based on a reported structure for the lanthanoid carbonate mineral ancylite. Additionally, a substantial portion of the precursor material is cubic cerium(IV) oxide (47.12% wt ).

08 HYDROGEN↗
DOE OSTI2021

Submicron Thickness Characterization of Poly-Si Thin Films on Textured Surfaces by X-Ray Diffraction for Minimizing Parasitic Absorption in Poly-Si/SiO2 Passivating Contact Cells

Poly-Si/SiO2 passivating contacts have shown great potential for industry-relevant next-generation solar cells. Previous work has demonstrated an improved Jsc from dry reactive ion etching in an SF6 environment, using front metal grids as a self-aligned mask. Here, we show an effective method to measure the front poly-Si thickness on an alkaline textured surface using X-ray diffraction. The calculated thicknesses are compared with cross-section SEM analysis and Quokka simulation. We show that by thinning the front poly-Si from 200 nm to 60 nm, Jsc increases by 2.4 mA/cm2, leading to an absolute efficiency gain of 1.73%. Finally, we discuss possible reasons for the premature loss of passivation before the removal of all poly-Si.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2024

Quantitative analysis of three-dimensional fatigue crack path selection in Mg alloy WE43 using high-energy X-ray diffraction microscopy

Fatigue short-cracks in Mg alloys display complex growth behavior due to high plastic anisotropy and crack path dependence on local microstructural features. In this study, the three-dimensional crystallography of short-crack paths in Mg alloy WE43 was characterized by mapping near-field high-energy X-ray diffraction microscopy (HEDM) reconstructed grain maps to high-resolution X-ray CT reconstructions of the fracture surfaces in the crack initiation and short-crack growth regions of six ultrasonic fatigue specimens. Crack–grain–boundary intersections were analyzed at 81 locations across the six crack paths. The basal intragranular, non-basal intragranular, or intergranular character of short-crack growth following each boundary intersection was correlated to crystallographic and geometric parameters of the trailing and leading grains, three-dimensional grain boundary plane, and advancing crack front. The results indicate that crack paths are dependent on the combined crystallographic and geometric character of the local microstructure, and crack path prediction can be improved by use of dimensionality reduction on subsets of high-linear-correlation microstructural parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Linking Domain Structure Evolution at a Grain Boundary to Piezoelectric Response via Nano‐Diffraction

Electric-field-induced domain structure switching in a 1 𝜇⁢m -thick Pb 0.99 (Zr 0.45 Ti 0.55 ) 0.98 Nb 0.02 O 3 (Nb-doped PZT) bicrystal film was characterized in situ via nano-focused synchrotron diffraction. The epitaxial film was deposited on a (100) SrTiO 3 bicrystal substrate. The changes in domain structure were mapped within a 5 𝜇⁢m × 5 𝜇⁢m area at and around an in-plane tilt-type (23.6°) grain boundary with 50 nm spatial resolution. Rocking curves collected at each point of the mapped area provided the ability to reconstruct spatially-varying three-dimensional (3D) reciprocal space maps around the grain boundary. The 3D reciprocal space maps reveal how different tilted 𝑎 -type domain variants interact with the grain boundary as a function of increasing electric field. Initially, a subset of 𝑎 -type domain variants with their polarization vectors largely orthogonal to the grain boundary were found in greater abundance within 570 nm of the grain boundary, possibly due to X-ray beam-induced local increases in the electrical conductivity, but after the coercive field was exceeded, reconfiguration of the ferroelastic domains was observed. The spatially-varying reciprocal space maps also facilitated evaluation of the strain field across the mapped area, along with 𝑑 33,𝑓 . Significant spatial heterogeneity of strain and 𝑑 33,𝑓 are observed, especially at the coercive field, which was attributed to maintaining deformation compatibility and correlated ferroelastic switching.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A method for crystallographic mapping of an alpha-beta titanium alloy with nanometre resolution using scanning precession electron diffraction and open-source software libraries

An approach for the crystallographic mapping of two-phase alloys on the nanoscale using a combination of scanned precession electron diffraction and open-source python libraries is introduced in this paper. This method is demonstrated using the example of a two-phase α/β titanium alloy. The data were recorded using a direct electron detector to collect the patterns, and recently developed algorithms to perform automated indexing and analyse the crystallography from the results. Very high-quality mapping is achieved at a 3 nm step size. The results show the expected Burgers orientation relationships between the α laths and β matrix, as well as the expected misorientations between α laths. A minor issue was found that one area was affected by 180° ambiguities in indexing occur due to this area being aligned too close to a zone axis of the α with twofold projection symmetry (not present in 3D) in the zero-order Laue Zone, and this should be avoided in data acquisition in the future. Nevertheless, this study demonstrates a good workflow for the analysis of nanocrystalline two- or multi-phase materials, which will be of widespread use in analysing two-phase titanium and other systems and how they evolve as a function of thermomechanical treatments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermally Grown Oxide Stress in PS-PVD and EB-PVD Thermal Barrier Coatings Observed at Various Lifetimes Via Synchrotron X-ray Diffraction

The current standard application method for thermal barrier coatings (TBCs) on turbine blades for jet engines is electron-beam physical vapor deposition (EB-PVD) due to its high strain tolerance and low thermal conductivity. An emerging deposition method, plasma-spray physical vapor deposition (PS-PVD), presents an opportunity for a tailorable microstructure, and non-line-of-sight deposition that is faster and less expensive. To compare the lifetime behavior of both PS-PVD and EB-PVD coatings, samples subjected to 300 and 600 thermal cycles were measured during a 1 h thermal cycle to determine the strains, which were converted to stress, in the thermally grown oxide (TGO) layer of the TBCs using synchrotron X-ray diffraction (XRD). Room temperature XRD measurements indicated among samples that PS-PVD coatings experienced greater variation in in-plane room temperature strain in the TGO after cycling than the EB-PVD coatings. In-situ XRD measurements indicated similar high-temperature strain and no spallation after 600 thermal cycles for both coatings. Further, microscopy imaging after cycling showed greater rumpling in PS-PVD coatings that led to different failure modes between the two coatings’ TGO layers. The tailorability of PS-PVD coatings allows for adjustments in the processing parameters to improve their overall performance after aging and bridge the differences between the two deposition methods.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Universal phase dynamics in VO 2 switches revealed by ultrafast operando diffraction

Understanding the pathways and time scales underlying electrically driven insulator-metal transitions is crucial for uncovering the fundamental limits of device operation. Using stroboscopic electron diffraction, we perform synchronized time-resolved measurements of atomic motions and electronic transport in operating vanadium dioxide (VO 2 ) switches. We discover an electrically triggered, isostructural state that forms transiently on microsecond time scales, which is shown by phase-field simulations to be stabilized by local heterogeneities and interfacial interactions between the equilibrium phases. This metastable phase is similar to that formed under photoexcitation within picoseconds, suggesting a universal transformation pathway. Our results establish electrical excitation as a route for uncovering nonequilibrium and metastable phases in correlated materials, opening avenues for engineering dynamical behavior in nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Investigation into Texture and Structure of MA2-1PCh Magnesium Alloy after Equal Channel Angular Extrusion and Annealing by Quantitative X-Ray Texture Analysis and Electron Backscatter Diffraction

This article discusses application of quantitative X-ray texture analysis (QTXA) based on measurement of direct pole figures and electron backscatter diffraction (EBSD) aimed at study of peculiarities of formation of texture and structure of MA2-1pch magnesium alloy after equal channel angular extrusion (ECAE) and subsequent annealing. Shear bands with the width of 60 μm oriented at 45°–50° to the extrusion direction are revealed, where an inclined scattered basis texture is detected, and outside of these bands, a prismatic texture. As a consequence, basic sliding is activated in the shear bands, which is confirmed by the distribution of Schmid factors. The influence of texture and orientation of shear bands on anisotropy of strength mechanical properties of alloy is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Synthesis, X-ray Diffraction Characterization, Mössbauer Spectroscopy, and Dielectric Properties of Solid Solutions in the PbFe{sub 2/3}W{sub 1/3}O{sub 3}–PbSc{sub 2/3}W{sub 1/3}O{sub 3} System

Ceramic Pb(Fe{sub 1–x}Sc{sub x}){sub 2/3}W{sub 1/3}O{sub 3} samples with 0 ≤ x ≤ 1 have been prepared and characterized by X-ray diffraction, Mössbauer spectroscopy, and dielectric and pyroelectric measurements. The stoichiometry ranges of the perovskite solid solutions in this system have been identified, their structural parameters have been determined, and their dielectric permittivity, dielectric loss tangent, resistivity, and thermally stimulated depolarization current have been measured as functions of temperature. The composition dependences of the dielectric properties for the solid solutions have been obtained. The solid solutions have been shown to exhibit ferroelectric relaxor properties, with a well-defined maximum in their permittivity in the range 180–250 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Spectral and Angular Dependences of the Efficiency of Three-Layer Relief-Phase Diffraction Elements of the IR Range

Within the framework of the scalar and rigorous diffraction theory based on solving a system of Maxwell equations, saw-tooth relief-phase three-layer microstructures designed for the work with polychromatic radiation of the mid-IR range (3 ≤ λ ≤ 5 μm) are studied. The series of effective microstructures composed of different optical materials is extended, and the depths of their reliefs are minimized. The series is extended, in particular, owing to microstructures in which Fresnel losses for reflection from both reliefs do not exceed 10%. This factor, in combination with the relatively low total relief depth, can turn out to be decisive when choosing one or another microstructure for solving a specific scientific or technological problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

On Diffraction Phenomena in Sensors of Surface Waves

The diffraction phenomena associated with the limited aperture size of an incident wave are considered on the basis of a theoretical method for studying the reflection of a plane electromagnetic wave from a plane-layered multifilm structure with homogeneous films. The proposed theory is applied to the analysis of the sensitivity of sensors based on surface waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

X-ray diffraction analysis of 4- and 4′-substituted C{sub n}H{sub 2n+1}O–C{sub 6}H{sub 3}(OH)–CH=N–C{sub 6}H{sub 4}–C{sub m}H{sub 2m+1} (n/m = 2/1 and 3/4) salicylideneanilines

X-ray diffraction study of two crystalline modifications of С{sub 2}Н{sub 5}O–C{sub 6}H{sub 3}(OН)–СН=N–C{sub 6}H{sub 4}–CH{sub 3} (1a, sp. gr. Р2{sub 1}/n, and 1b, sp. gr. С2/c) and С{sub 3}H{sub 7}O–C{sub 6}H{sub 3}(OН)–СН=N–C{sub 6}H{sub 4}–C{sub 4}H{sub 9} (2, sp. gr. Р2{sub 1}2{sub 1}2{sub 1}) has been performed. The 1a crystal structure contains two independent molecules. The molecules are conformationally nonrigid with respect to the mutual rotation of benzene rings; the dihedral angles between their planes are 29.19° and 26.00° in the independent molecules of 1a, 18.72° in the molecule of 1b, and 50.35° in the molecule of 2. The crystal packing of the compounds is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Superposition of M{sub 5}X{sub 5} superstructures and X-ray diffraction in TiO{sub 1.0} titanium monoxide

The interpretation of diffraction spectra of ordered high-temperature phases of solid solutions and strongly nonstoichiometric compounds is discussed. It has been shown that variations of the intensities of superstructure reflections, which cannot be explained within simple ordering models, can be due to the superposition of superstructures with different symmetries in the matrix of the basis crystal structure. Using an example of atom–vacancy ordering in TiO{sub 1.0} titanium monoxide, a model of the order–order transition state formed by the superposition of low-temperature monoclinic (space group A2/m (C2/m)) and high-temperature cubic (space group Pm3̅m) M{sub 5}X{sub 5} superstructures has been proposed. It has been shown that the transition state is thermodynamically equilibrium and should be implemented instead of the M{sub 5}X{sub 5} cubic superstructure. The transition state model can be considered as an M{sub (5–i)}X{sub (5–i)} superstructure (i = 1, 14/18, 11/18) with the monoclinic symmetry (space group P1m1).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamical Theory of X-Ray Diffraction for Restricted Beams: III. Analysis of Experimental Data for a Porous Crystal

Using the dynamical theory of X-ray diffraction for restricted beams, we have performed quantitative analysis of the structure of an InP(001) porous crystal layer on the basis of experimental data obtained by high-resolution X-ray diffractometry. The parameters of the porous crystal have been determined by simulating coherent and diffuse scattering. The influence of the instrumental function and dynamical effects on the results of investigation has been demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

X-Ray Diffraction Analysis of Features of the Crystal Structure of GaN/Al{sub 0.32}Ga{sub 0.68}N HEMT-Heterostructures by the Williamson–Hall Method

The fitting of θ/2θ and ω peaks in X-ray diffraction curves is shown to be most accurate in the case of using an inverse fourth-degree polynomial or probability density function with Student’s distribution (Pearson type VII function). These functions describe well both the highest-intensity central part of the experimental peak and its low-intensity broadened base caused by X-ray diffuse scattering. The mean microdeformation ε and mean vertical domain size D are determined by the Williamson–Hall method for layers of GaN (ε ≈ 0.00006, D ≈ 200 nm) and Al{sub 0.32}Ga{sub 0.68}N (ε = 0.0032 ± 0.0005, D = 24 ± 7 nm). The D value obtained for the Al{sub 0.32}Ga{sub 0.68}N layer is most likely to result from the nominal thickness of this layer, which is 11 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Microstructure of Si Crystals Subjected to Irradiation with High-Energy H{sup +} Ions and Heat Treatment by High-Resolution Three-Crystal X-Ray Diffraction and Transmission Electron Microscopy

The structural features of the formation of radiation defects in proton-implanted layers of silicon plates during their heat treatment have been studied. New data on the nature, the characteristics, and the microdefect concentration in Si crystals irradiated with protons with energies 100 + 200 + 300 keV with the total dose 2 × 10{sup 16} cm{sup –2} and the evolution of the defect structure during heat treatment have been obtained by high-resolution three-crystal X-ray diffraction and transmission electron microscopy over wide temperature range from 200 to 1100°C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗