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Results for “material defects”

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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

The structure and lattice dynamics of rock-salt thermoelectric materials SnTe and PbTe are investigated with single crystal and powder neutron diffraction, inelastic neutron scattering (INS), and first-principles simulations. Our first-principles calculations of the radial distribution function (RDF) in both SnTe and PbTe show a clear asymmetry in the first nearest-neighbor (1NN) peak, which increases with temperature, in agreement with experimental reports (Ref. 1,2). We show that this peak asymmetry for the 1NN Sn–Te or Pb–Te bond results from large-amplitude anharmonic vibrations (phonons). No atomic off-centering is found in our simulations. In addition, the atomic mean square displacements derived from our diffraction data reveal stiffer bonding at the anion site, in good agreement with the partial phonon densities of states from INS, and first-principles calculations. In conclusion, these results provide clear evidence for large-amplitude anharmonic phonons associated with the resonant bonding leading to the ferroelectric instability.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Observation of trapped light within the radiation continuum

The ability to confine light is important both scientifically and technologically. While many light confinement methods exist, they all achieve confinement with materials or systems that forbid outgoing waves. These systems can be implemented by metallic mirrors, by photonic band-gap materials, by highly disordered media (Anderson localization) and, for a subset of outgoing waves, by translational symmetry (total internal reflection) or by rotational or reflection symmetry. Exceptions to these examples exist only in theoretical proposals. Here we predict and show experimentally that light can be perfectly confined in a patterned dielectric slab, even though outgoing waves are allowed in the surrounding medium. Technically, this is an observation of an ‘embedded eigenvalue’—namely, a bound state in a continuum of radiation modes—that is because of symmetry incompatibility. Such a bound state can exist stably in a general class of geometries in which all of its radiation amplitudes vanish simultaneously as a result of destructive interference. This method to trap electromagnetic waves is also applicable to electronic12 and mechanical waves.

14 SOLAR ENERGY↗
DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗
DOE OSTI2013

Evolution of sputtered tungsten coatings at high temperature

Sputtered tungsten (W) coatings were investigated as potential high temperature nanophotonic material to replace bulk refractory metal substrates. Of particular interest are materials and coatings for thermophotovoltaic high-temperature energy conversion applications. For such applications, high reflectance of the substrate in the infrared wavelength range is critical in order to reduce losses due to waste heat. Therefore, the reflectance of the sputtered W coatings was characterized and compared at different temperatures. In addition, the microstructural evolution of sputtered W coatings (1 and 5 μm thick) was investigated as a function of anneal temperature from room temperature to 1000 °C. Using in situ x-ray diffraction analysis, the microstrain in the two samples was quantified, ranging from 0.33% to 0.18% for the 1 μm sample and 0.26% to 0.20% for the 5 μm sample, decreasing as the temperature increased. The grain growth could not be as clearly quantified due to the dominating presence of microstrain in both samples but was in the order of 20 to 80 nm for the 1 μm sample and 50 to 100 nm for the 5 μm sample, as deposited. Finally, the 5 μm thick layer was found to be rougher than the 1 μm thick layer, with a lower reflectance at all wavelengths. However, after annealing the 5 μm sample at 900 °C for 1 h, its reflectance exceeded that of the 1 μm sample and approached that of bulk W found in literature. Overall, the results of this study suggest that thick coatings are a promising alternative to bulk substrates as a low cost, easily integrated platform for nanostructured devices for high-temperature applications, if the problem of delamination at high temperature can be overcome.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Exciton size and quantum transport in nanoplatelets

Two-dimensional nanoplatelets (NPLs) are an exciting class of materials with promising optical and energy transport properties. The possibility of efficient energy transport between nanoplatelets raises questions regarding the nature of energy transfer in these thin, laterally extended systems. A challenge in understanding exciton transport is the uncertainty regarding the size of the exciton. Depending on the material and defects in the nanoplatelet, an exciton could plausibly extend over an entire plate or localize to a small region. The variation in possible exciton sizes raises the question how exciton size impacts the efficiency of transport between nanoplatelet structures. Here, we explore this issue using a quantum master equation approach. This method goes beyond the assumptions of Förster theory to allow for quantum mechanical effects that could increase energy transfer efficiency. The model is extremely flexible in describing different systems, allowing us to test the effect of varying the spatial extent of the exciton. We first discuss qualitative aspects of the relationship between exciton size and transport and then conduct simulations of exciton transport between NPLs for a range of exciton sizes and environmental conditions. Our results reveal that exciton size has a strong effect on energy transfer efficiency and suggest that manipulation of exciton size may be useful in designing NPLs for energy transport.

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

Synthesis of Defect Perovskites (He 2– x ⟂ x )(CaZr)F 6 by Inserting Helium into the Negative Thermal Expansion Material CaZrF 6

Defect perovskites (He 2–x ⟂ x )(CaZr)F 6 can be prepared by inserting helium into CaZrF 6 at high pressure. They can be recovered to ambient pressure at low temperature. There are no prior examples of perovskites with noble gases on the A-sites. The insertion of helium gas into CaZrF 6 both elastically stiffens the material and reduces the magnitude of its negative thermal expansion. It also suppresses the onset of structural disorder, which is seen on compression in other media. Measurements of the gas released on warming to room temperature and Rietveld analyses of neutron diffraction data at low temperature indicate that exposure to helium gas at 500 MPa leads to a stoichiometry close to (He 1 ⟂ 1 )(CaZr)F 6 . Helium has a much higher solubility in CaZrF 6 than silica glass or crystobalite. An analogue with composition (H 2 ) 2 (CaZr)F 6 would have a volumetric hydrogen storage capacity greater than current US DOE targets. We anticipate that other hybrid perovskites with small neutral molecules on the A-site can also be prepared and that they will display a rich structural chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Graphene materials having randomly distributed two-dimensional structural defects

Graphene-based storage materials for high-power battery applications are provided. The storage materials are composed of vertical stacks of graphene sheets and have reduced resistance for Li ion transport. This reduced resistance is achieved by incorporating a random distribution of structural defects into the stacked graphene sheets, whereby the structural defects facilitate the diffusion of Li ions into the interior of the storage materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Graphene materials having randomly distributed two-dimensional structural defects

Graphene-based storage materials for high-power battery applications are provided. The storage materials are composed of vertical stacks of graphene sheets and have reduced resistance for Li ion transport. This reduced resistance is achieved by incorporating a random distribution of structural defects into the stacked graphene sheets, whereby the structural defects facilitate the diffusion of Li ions into the interior of the storage materials.

25 ENERGY STORAGE↗
DOE OSTI2019

Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles

The identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPEs) requires a deep understanding of the underlying carrier recombination mechanisms. Yet, the dominant mechanism of carrier recombination at defects in 2D materials has not been well understood, and some outstanding questions remain: How do recombination processes at defects differ between 2D and 3D systems? What factors determine defects in 2D materials as excellent SPEs at room temperature? In order to address these questions, we developed first-principles methods to accurately calculate the radiative and nonradiative recombination rates at defects in 2D materials, using h-BN as a prototypical example. In this work, we reveal the carrier recombination mechanism at defects in 2D materials being mostly dominated by defect-defect state recombination in contrast to defect-bulk state recombination in most 3D semiconductors. In particular, we disentangle the nonradiative recombination mechanism into key physical quantities: the zero-phonon line and Huang-Rhys factor. At the end, we identified that strain can effectively tune the electron-phonon coupling at defect centers and drastically change the nonradiative recombination rates. Our theoretical development serves as a general platform for understanding carrier recombination at defects in 2D materials, while providing pathways for engineering of quantum efficiency of SPEs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Nanocomposites from Solution-Synthesized PbTe-BiSbTe Nanoheterostructure with Unity Figure of Merit at Low-Medium Temperatures (500-600 K)

The large-scale implementation of thermoelectric devices is inhibited, in part, by the limited temperature range where each material can operate at its highest efficiency, as evaluated by the dimensionless figure of merit ( zT = S 2 σT/κ ). To date, Bi 2 Te 3 -based materials have been restricted to zT ≥ 1 between 300-500 K, before the onset of bipolar conduction reduces the zT significantly. Herein, we show that a scalable, low-temperature solution process method can be used to synthesize precursor material for Pb-doped Bi x Sb 2-x Te 3 bulk nanocomposites with a zT = 1 over the 500-600 K range, making this material suitable for low-grade waste heat recovery for the first time. Our success in increasing the efficiency of p-type Bi x Sb 2-x Te 3 at higher temperatures can be largely explained by the increase in the optical band gap, according to the Burstein-Moss shift, due to Pb doping, thus delaying the onset of bipolar conduction. Furthermore, the solution synthesis method enabled controlled nanostructuring of the bulk materials, which greatly reduced the thermal conductivity over the investigated temperature range. Lastly, our scalable synthesis processing method may be applicable to not only other thermoelectrics, but also in fields such as photocatalysis, electronics and optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Impact of Defects in Powder Feedstock Materials on Microstructure of 304L and 316L Stainless Steel Produced by Additive Manufacturing

Recent work in both 304L and 316L stainless steel produced by additive manufacturing (AM) has shown that in addition to the unique, characteristic microstructures formed during the process, a fine dispersion of sub-micron particles, with a chemistry different from either the powder feedstock or the expected final material, are evident in the final microstructure. Such fine-scale features can only be resolved using transmission electron microscopy (TEM) or similar techniques. The present paper uses electron microscopy to study both the initial powder feedstock and microstructures in final AM parts. Special attention is paid to the chemistry and origin of these nanoscale particles in several different metal alloys, and their impact on the final build. Finally, comparisons to traditional, wrought material will be made.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoindentation mapping defects filtration for heterogeneous materials using generative adversarial networks

Advanced composite materials with multiple phases and heterogeneous microstructure necessitate spatial mapping characterization of elastic modulus to develop constitutive relations and overall mechanical response. Such modulus mapping can be obtained using the nanoindentation technique, where the indenter tip raster over the selected microstructure region. Typically, a surface preparation procedure is done in the specimens to ensure proper contact between the indenter tip and sample surface. However, a near-perfect surface finish is unachievable in heterogeneous materials, primarily with ceramic reinforcements, due to the differential material removal rate during polishing. Thus, the nanoindenter records localized erroneous measurements due to differences in surface roughness and corresponding force response. This study establishes a novel deep learning-based strategy to rectify incorrect experimental spatial measurements acquire during nanoindentation modulus mapping. Here, the integrated bicubic interpolation and generative adversarial networks (GANs) model was trained using 14 ceramic and 18 metallic data sets, each comprising 65,536 measurements. The developed algorithm was validated against experimental measurements on four unknown specimens. The standard deviation in measured elastic modulus reduces by ~50% in ceramics and ~72% in metallic samples. This computational framework proposes a novel approach to reducing uncertainty in materials’ properties using state-of-the-art computer vision techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers

Here we investigate the half-Heusler ZrNiPb as a n-type thermoelectric material. Our results show that the n-type ZrNiPb-based materials can achieve high peak power factors, ~50 μW cm –1 K –2 , by optimally tuning the carrier concentration via Bi doping. By further Sn-alloying in Pb site, we achieve a significant reduction of lattice thermal conductivity while maintaining the power factor almost unchanged and hence noticeably improve the ZT. Our work demonstrates that n-type ZrNiPb-based half-Heuslers are promising thermoelectric materials.

36 MATERIALS SCIENCE↗