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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effects of strain, disorder, and Coulomb screening on free-carrier mobility in doped cadmium oxide

Here, the interplay of stress, disorder, and Coulomb screening dictating the mobility of doped cadmium oxide (CdO) is examined using Raman spectroscopy to identify the mechanisms driving dopant incorporation and scattering within this emerging infrared optical material. Specifically, multi-wavelength Raman and UV-vis spectroscopies are combined with electrical Hall measurements on a series of yttrium (X = Y) and indium (X = In) doped X:CdO thin-films. Hall measurements confirm n-type doping and establish carrier concentrations and mobilities. Spectral fitting along the low-frequency Raman combination bands, especially the TA+TO(X) mode, reveals that the evolution of strain and disorder within the lattice as a function of dopant concentration is strongly correlated with mobility. Coupling between the electronic and lattice environments was examined through analysis of first- and second-order longitudinal–optical phonon–plasmon coupled modes that monotonically decrease in energy and asymmetrically broaden with increasing dopant concentration. By fitting these trends to an impurity-induced Fröhlich model for the Raman scattering intensity, exciton–phonon and exciton–impurity coupling factors are quantified. These coupling factors indicate a continual decrease in the amount of ionized impurity scattering with increasing dopant concentration and are not as well correlated with mobility. This shows that lattice strain and disorder are the primary determining factors for mobility in donor-doped CdO. In aggregate, the study confirms previously postulated defect equilibrium arguments for dopant incorporation in CdO while at the same time identifying paths for its further refinement.

42 ENGINEERING↗
DOE OSTI2021

Tuning magnetic and optical properties through strain in epitaxial LaCrO 3 thin films

We report on the effect of epitaxial strain on magnetic and optical properties of perovskite LaCrO 3 (LCO) single crystal thin films. Epitaxial LCO thin films are grown by pulsed laser deposition on proper choice of substrates to impose different strain states. A combined experimental and theoretical approach is used to demonstrate the direct correlation between lattice-strain and functional properties. The magnetization results show that the lattice anisotropy plays a critical role in controlling the magnetic behavior of LCO films. The strain induced tetragonality in the film lattice strongly affects the optical transitions and charge transfer gap in LCO. This study opens possibilities to tailor the functional properties of LCO and related materials by strain engineering in epitaxial growth.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum Dots on Silicon-on-Insulator (QD/SOI): Nanoscale Strain and Band Structure Engineering (Final Report)

As the project titles indicate, the work focused on Group IV nanomembranes (NMs), thin functional layers, and interfaces, all with one or more dimensions at the nanoscale. The primary focus was discovery driven fundamental science. This approach led to surprising new, unexpected results that ended up being patentable and creating commercial value, but that were also high-impact science. Our effort divided into several overlapping thrusts: 1) strain engineering of NMs, via both lattice strain and externally applied strain, 2) interfaces between crystalline semiconductor NMs and other 2D sheets that are stacked or grown on each other, and 3) charge transport (electronics and optoelectronics) in thin layers, sheets, and surfaces. We accomplish these goals via 1) fabrication of new or higher-quality materials using NM approaches, 2) growth of new combinations, or 3) transfer and stacking to create new composites. The range of materials included combinations of Si, Ge, graphene, and several III-V compounds. The work has foundations in both nano- and mesoscale science.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strain Engineering: A Pathway for Tunable Functionalities of Perovskite Metal Oxide Films

Perovskite offers a framework that boasts various functionalities and physical properties of interest such as ferroelectricity, magnetic orderings, multiferroicity, superconductivity, semiconductor, and optoelectronic properties owing to their rich compositional diversity. These properties are also uniquely tied to their crystal distortion which is directly affected by lattice strain. Therefore, many important properties of perovskite can be further tuned through strain engineering which can be accomplished by chemical doping or simply element substitution, interface engineering in epitaxial thin films, and special architectures such as nanocomposites. In this review, we focus on and highlight the structure–property relationships of perovskite metal oxide films and elucidate the principles to manipulate the functionalities through different modalities of strain engineering approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamic phase transformations in additively manufactured Ti-6Al-4V during thermo-mechanical gyrations

A complex interaction of process parameters, geometry and scan strategies in Additive Manufacturing (AM), can bring about spatial and temporal transients, i.e., Σ T ( x, y, z, time ), within a part. Published literature focusses on fluctuating thermal cycles on the microstructure evolution. However, the microstructural variations have not been correlated to dynamic flow behavior due to the macro- and micro-scale phenomena, i.e., accumulated plastic strains brought about by large thermal gradients, transformational strains and crystallographic misfit strains. Therefore, here we studied the mechanical response of Ti6Al4V alloys produced by AM under externally imposed controlled thermo-mechanical reversals in a Gleeble® thermo-mechanical simulator. The stress-strain behaviors were correlated to phase fractions, lattice strains, and also limited information on crystallographic texture using neutron diffraction techniques at the VULCAN Beamline at SNS, ORNL and also metallographic studies. The results are discussed and rationalized based on theories of static and dynamic phase transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Surface-Strained and Geometry-Tailored Nanoreactor that Promotes Ammonia Electrosynthesis

A surface-strained and geometry-optimized TiO 2 nanoreactor enhances the performance of electrocatalytic nitrogen fixation. The nanotubular confinement allows spatial regulation of the mass transport of nitrogen during the NRR process and offers an enlarged surface area, thus boosting the ammonia production with high selectivity. Both experimental and theoretical evidence support strained Ti 3+ sites, demonstrating a more favorable pathway for the N 2 activation and selective NH 3 production with a faster kinetic rate than the pristine TiO 2 . The TiO 2 -based nanoreactor with surface and bulk structure tailoring delivered an NH 3 yield rate up to 5.50 μg h -1 cm -2 (16.67 μg h -1 mg cat -1 ) and high faradaic efficiency of 26 % under ambient aqueous conditions. Furthermore, our findings highlight the concept of lattice strain and geometry modified nanoreactors, which will have broad implications in the renewable energy catalysis and electrosynthesis of valuable products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

(abstract) Mechanism of Selective Porosification at Heterojunctions in Group IV Multilayer Structures

Highly selective porosification of SiGe or Ge layers is observed in multilayer Si/SiGe or Si/Ge structures grown on (100)Si. These alternating porous/nonporous structures could potentially be used to fabricate light-emitting devices. The etch-selectivity appears to be dominated by band-structure effects and other factors such as lattice strain and electrochemical potential differences play a minor role. Additional structures and electrolytic etching are being examined to confirm these results.

porosification silicon Si Ge germanium light emitt↗
DOE OSTI2025

Position-Dependent Neutron Time-of-Flight Deviation at VULCAN Diffractometer

In neutron diffraction, it is critical to precisely measure the lattice spacing, as it is an indicator of a material’s physical characteristics, such as lattice strain, thermal expansion, and phase structures. In time-of-flight (TOF) measurements, the lattice spacing is determined by the recorded TOF from a well-calibrated instrument. However, changes in neutron time-of-flight are sensitive to many factors, such as the alignment of instrument optics, temperature, sample positions, sample dimensions, internal strains, and chemical or physical heterogeneities at the grain level. At VULCAN (SNS, ORNL), which is a high-flux engineering neutron diffractometer, we used a 1-mm-diameter diamond powder sample to scan for changes in TOF by measuring d-spacing values at different sample positions under several configurations. The 2D map of the TOF deviation or d-spacing deviation, in terms of lattice shift/lattice strain, is reported. The change in TOF is dependent on the scanned location in the beam as well as on detector locations. The results are informative for experimental planning, data interpretation, and future instrument design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evolution of texture and internal stresses within polycrystalline rock salt using in situ 3D synchrotron computed tomography and 3D X-ray diffraction

Over time rock salt caverns have been extensively used as reliable repositories for hazardous waste such as nuclear waste, oil or compressed gases. Undisturbed rock salt deposits in nature are usually impermeable and have very low porosity. However, rock salt formations under excavation stresses can develop crack networks, which increase their porosities; and in the case of a connected crack network within the media, rock salt may become permeable. Although the relationship between the permeability of rock salt and the applied stresses has been reported in the literature, a microscopic study that investigates the properties influencing this relationship, such as the evolution of texture and internal stresses, has yet to be conducted. This study employs in situ 3D synchrotron micro-computed tomography and 3D X-ray diffraction (3DXRD) on two small-scale polycrystalline rock salt specimens to investigate the evolution of the texture and internal stresses within the specimens. The 3DXRD technique measures the 3D crystal structure and lattice strains within rock salt grains. The specimens were prepared under 1D compression conditions and have shown an initial {111} preferred texture, a dominant {110}$\langle1\bar{1}0\rangle$ slip system and no fully connected crack network. The {111} preferred texture under the unconfined compression experiment became stronger, while the {111}$\langle1\bar{1}0\rangle$ slip system became more prominent. The specimens did not have a fully connected crack network until applied axial stresses reached about 30 MPa, at a point where the impermeability of the material becomes compromised due to the development of multiple major cracks.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetically Dormant Ni‐Rich Layered Cathode During High‐Voltage Operation

Abstract The degradation of Ni‐rich cathodes during long‐term operation at high voltage has garnered significant attention from both academia and industry. Despite many post‐mortem qualitative structural analyses, precise quantification of their individual and coupling contributions to the overall capacity degradation remains challenging. Here, by leveraging multiscale synchrotron X‐ray probes, electron microscopy, and post‐galvanostatic intermittent titration technique, the thermodynamically irreversible and kinetically reversible capacity loss is successfully deconvoluted in a polycrystalline LiNi 0.83 Mn 0.1 Co 0.07 O 2 cathode during long‐term charge/discharge cycling in full cell configuration. Contradicting the dramatic capacity loss, the layered structure remains highly alive even after 1000 cycles at 4.6 V while undergoing a three‐order of magnitude reduction in the mass transfer kinetics, leading to almost fully recoverable capacity under kinetic‐free conditions. Such kinetic dormant behavior after cycling is not simply ascribed to poor chemical diffusion by reconstructed cathode surface but highly synchronizes with the lattice strain evolution stemming from the structural heterogeneity between deeply delithiated layered and degraded rock‐salt phases at high voltage. These findings deepen the degradation mechanism of high‐voltage cathodes to achieve long‐cycling and fast‐charging performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strain transfer in porous multiferroic composites of CoFe 2 O 4 and PbZr x Ti 1- x O 3

This manuscript examines the mechanism of strain-coupling in a multiferroic composite of mesoporous cobalt ferrite (CFO), conformally filled with lead zirconate titanate (PZT). We find that when the composites are electrically poled, remanent strain from the piezoelectric PZT layer can be transferred to the magnetostrictive CFO layer. X-ray diffraction shows that this strain transfer is greatest in the most porous samples, in agreement with magnetometry measurements, which show the greatest change in sample saturation magnetization in the most porous samples. In conclusion, strain analysis shows that porosity both accommodates greater lattice strain and mitigates the effects of substrate clamping in thin film strain-coupled composites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor

Tunable quantum materials hold great potential for applications. Of special interest are materials in which small lattice strain induces giant electronic responses. The kagome compounds AV 3 Sb 5 (A = K, Rb, Cs) provide a testbed for electronic tunable states. In this study, through angle-resolved photo- emission spectroscopy, we provide comprehensive spectroscopic measure- ments of the electronic responses induced by compressive and tensile strains on the charge-density-wave (CDW) and van Hove singularity (VHS) in CsV 3 Sb 5 . We observe a tripling of the CDW gap magnitudes with ~ 1% strain. Simulta- neously, changes of both energy and mass of the VHS are observed. Combined, this reveals an anticorrelation between the unconventional CDW order para- meter and the mass of the VHS, and highlight the role of the latter in the superconducting pairing. The substantial electronic responses uncover a rich strain tunability of the versatile kagome system in studying quantum inter- plays under lattice variations.

electronic properties and materials↗
DOE OSTI2020

Method for conducting in situ high-temperature digital image correlation with simultaneous synchrotron measurements under thermomechanical conditions

This work presents a novel method of obtaining in situ strain measurements at high temperature by simultaneous digital image correlation (DIC), which provides the total strain on the specimen surface, and synchrotron x-ray diffraction (XRD), which provides lattice strains of crystalline materials. DIC at high temperature requires specialized techniques to overcome the effects of increased blackbody radiation that would otherwise overexpose the images. The technique presented herein is unique in that it can be used with a sample enclosed in an infrared heater, remotely and simultaneously with synchrotron XRD measurements. The heater included a window for camera access, and the light of the heater lamps is used as illumination. High-temperature paint is used to apply a random speckle pattern to the sample to allow the tracking of displacements and the calculation of the DIC strains. An inexpensive blue theatrical gel filter is used to block interfering visible and infrared light at high temperatures. This technique successfully produces properly exposed images at 870 °C and is expected to perform similarly at higher temperatures. The average strains measured by DIC were validated by an analytical calculation of the theoretical strain. Simultaneous DIC and XRD strain measurements of Inconel 718 (IN718) tensile test specimens were performed under thermal and mechanical loads and evaluated. Finally, this approach uses the fact that with DIC, the total strain is measured, including plastic strain, while with XRD, only elastic strain is captured. The observed differences were discussed with respect to the effective deformation mechanisms.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Stress and Strain Heterogeneity and Persistence in Uniaxially‐ and Triaxially‐Loaded Sandstone

Two critical questions in brittle rock mechanics are how rocks developed localized strains and to what extent internal stress heterogeneity controls this localization and subsequent macroscopic failure. Definitive answers have not yet been found, but would provide insight into rock fracture mechanics as relevant to hydrocarbon extraction and sequestration. Here, we use synchrotron X‐ray tomography (XRT) and 3D X‐ray diffraction (3DXRD) during uniaxial and triaxial tests on Nugget and Bentheimer sandstones to examine strain and stress localization prior to mechanical failure. 3DXRD was used to measure intra‐granular lattice strains which were used to compute elastic stress tensors of each grain. Digital volume correlation (DVC) was applied to XRT images to determine the strain field in the sample. Both samples featured marked spatial heterogeneity, localization, and temporal persistence of elevated stresses and strains during their mechanical deformation toward failure. Both samples featured a majority of grains with at least one principal stress component that was tensile, a signature of the influence of heterogeneity on stress transmission. Measurements further revealed that compressive stress orientations and statistics evolved in a similar manner to those of inter‐particle forces in loose granular materials, with triaxially‐compressed rock exhibiting enhanced grain stress heterogeneity compared to uniaxially‐compressed rock. Our results complement recent work by others who employed XRT and scanning 3DXRD to study triaxially‐compressed sandstone, but extend those results to uniaxial compression, sandstones of varied porosity, and grain stress measurements throughout the 3D full extent of the samples rather than in a single layer examined with scanning 3DXRD.

58 GEOSCIENCES↗
DOE OSTI2026

Machining-inducted residual strain and ductile-brittle transition in sapphire revealed by X-ray nanoprobe diffraction microscopy

Hard X-ray nanoprobe diffraction microscopy is employed to investigate machining-induced residual lattice strain in single-crystal sapphire following ultra-precision orthogonal plunge cutting. In this study, tilt-series and single-angle acquisition strategies are systematically compared to evaluate their capability for resolving lattice variations associated with the machining process. An analytical framework is developed to enable the efficient and reliable extraction of strains, which serve as strain-based indicators of changes in the dominant deformation mechanism. The measured high-dimensional strain exhibits spatial heterogeneity and systematic evolution along the cutting path, consistent with deformation-regime changes from ductile response to crack-prone behavior.

Liang, Rui↗
DOE OSTI2023

Giant Spontaneous Magnetostriction in MnTe Driven by a Novel Magnetostructural Coupling Mechanism

A comprehensive x-ray scattering study of spontaneous magnetostriction in hexagonal MnTe, an antiferromagnetic semiconductor with a Néel temperature of T N = 307 K, is presented. The largest spontaneous magnetovolume effect known for an antiferromagnet is observed, reaching a volume contraction of |ΔV/V| > 7 × 10 -3 . This can be justified semiquantitatively by considering bulk material properties, the spatial dependence of the superexchange interaction, and the geometrical arrangement of magnetic moments in MnTe. The highly unusual linear scaling of the magnetovolume effect with the short-range magnetic correlations, beginning in the paramagnetic state well above T N , points to a novel physical mechanism, which is explained in terms of a trilinear coupling of the elastic strain with superposed distinct domains of the antiferromagnetic order parameter. Furthermore, this novel mechanism for coupling lattice strain to robust short-range magnetic order casts new light on magnetostrictive phenomena and also provides a template by which the exceptional magnetostrictive properties of MnTe might be realized in a wide range of other functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strength, deformation, and equation of state of tungsten carbide to 66 GPa

Here, strength, texture, and equation of state of hexagonal tungsten monocarbide (WC) have been determined under quasi-hydrostatic and non-hydrostatic compression to 66 GPa using angle-dispersive X-ray diffraction in the diamond anvil cell. Quasi-hydrostatic compression in a Ne pressure medium demonstrates that nanocrystalline WC is slightly less incompressible than bulk-scale WC, with respective bulk moduli of K 0 = 377 ± 7 and 397 ± 7 GPa and pressure derivatives K 0 ’ = 3.8 ± 0.3 and 3.7 ±0.3. This decrease in incompressibility with grain size is similar to behavior observed in other ceramics. Under nonhydrostatic compression, WC supports a mean differential stress of ~12-15 GPa at plastic yielding, which occurs at ~30 GPa. Strength in WC is anisotropic, with the (001) plane supporting 29-42% higher stress than stresses calculated from mean strain. Simulations using an Elasto-ViscoPlastic Self-Consistent model indicate that strength inferred from lattice strain theory may be overestimated due to effects of plastic deformation. Plastic deformation generates a texture maximum near $\langle\bar{2}110\rangle$ in the compression orientation, initially through prismatic slip on the {$10\bar{1}0$}$\langle\bar{1}2\bar{1}0\rangle$ and {$10\bar{1}0$}$\langle0001\rangle$ slip systems, followed by activation of pyramidal slip on {$10\bar{1}1$}$\langle\bar{2}113\rangle$ at ~40-50 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗