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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
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 OSTI2011

The nanocrystalline thermoelectric compound Bi2Te3 forms by a particle-wise explosive reaction during mechanical alloying

During mechanical alloying to synthesize the nanocrystalline thermoelectric compound Bi2Te3, the reaction from elemental constituents occurs in only 15 min. Using X-ray diffraction and quantitative metallography, the mechanism for this rapid transformation is identified as Te and Bi powders reacting explosively on a particle-by-particle basis. The reaction is apparently ignited by local heat release from milling tool collisions, and sustained by the heat of compound formation only over the scale of individual particles.

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↗
DOE OSTI2019

Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance

Discovery of thermoelectric materials has long been realized by the Edisonian trial and error approach. However, recent progress in theoretical calculations, including the ability to predict structures of unknown phases along with their thermodynamic stability and functional properties, has enabled the so-called inverse design approach. Compared to the traditional materials discovery, the inverse design approach has the potential to substantially reduce the experimental efforts needed to identify promising compounds with target functionalities. By adopting this approach, here we have discovered several unreported half-Heusler compounds. Among them, the p-type TaFeSb-based half-Heusler demonstrates a record high ZT of ~1.52 at 973 K. Additionally, an ultrahigh average ZT of ~0.93 between 300 and 973 K is achieved. Such an extraordinary thermoelectric performance is further verified by the heat-to-electricity conversion efficiency measurement and a high efficiency of ~11.4% is obtained. Our work demonstrates that the TaFeSb-based half-Heuslers are highly promising for thermoelectric power generation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thin-film ‘Thermal Well’ Emitters and Absorbers for High-Efficiency Thermophotovoltaics

Here, a new approach is introduced to significantly improve the performance of thermophotovoltaic (TPV) systems using low-dimensional thermal emitters and photovoltaic (PV) cells. By reducing the thickness of both the emitter and the PV cell, strong spectral selectivity in thermal emission and absorption can be achieved by confining photons in trapped waveguide modes inside the thin-films that act as thermal analogs to quantum wells. Simultaneously, photo-excited carriers travel shorter distances across the thin-films reducing bulk recombination losses resulting in a lower saturation current in the PV cell. We predict a TPV efficiency enhancement with near-field coupling between the thermal emitter and the PV cell up to 38.7% using a thin-film germanium (Ge) emitter at 1000 K and an ultra-thin gallium antimonide (GaSb) cell supported by perfect back reflectors separated by 100 nm. Even in the far-field limit, the efficiency is predicted to reach 31.5%, which is over an order of magnitude higher than the Shockley Queisser limit of 1.6% for a bulk GaSb cell and a blackbody emitter at 1000 K. The proposed design approach does not require nanoscale patterning of the emitter and PV cell surfaces, but instead offers a simple low-cost solution to improve the performance of thermophotovoltaic systems.

14 SOLAR ENERGY↗
DOE OSTI2011

Enhancement of thermoelectric figure-of-merit by resonant states of aluminium doping in lead selenide

In this study, by adding aluminium (Al) into lead selenide (PbSe), we successfully prepared n-type PbSe thermoelectric materials with a figure-of-merit (ZT) of 1.3 at 850 K. Such a high ZT is achieved by a combination of high Seebeck coefficient caused by very possibly the resonant states in the conduction band created by Al dopant and low thermal conductivity from nanosized phonon scattering centers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dislocation strain as the mechanism of phonon scattering at grain boundaries

Thermal conductivities of polycrystalline thermoelectric materials are satisfactorily calculated by replacing the commonly used Casimir model (freqeuncy-independent) with grain boundary dislocation strain model (frequency-dependent) of Klemens. It is demonstrated that the grain boundaries are better described as a collection of dislocations rather than perfectly scattering interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Improving the thermoelectric performance in Mg 3+ x Sb 1.5 Bi 0.49 Te 0.01 by reducing excess Mg

Here, the thermoelectric performance of Mg 3+x Sb 1.5 Bi 0.49 Te 0.01 was improved by reducing the amount of excess Mg (x = 0.01-0.2). A 20% reduction in effective lattice thermal conductivity at 600 K was observed by decreasing the nominal x from 0.2 to 0.01 in Mg 3+x Sb 1.5 Bi 0.49 Te 0.01 , leading to a 20% improvement in the figure-of-merit zT . Since materials with different amounts of Mg have similar electronic properties, the enhancement is attributed primarily to the reduction in thermal conductivity. Lastly, it is known that excess Mg is required to make n-type Mg 3+x Sb 1.5 Bi 0.49 Te 0.01 ; however, too much excess Mg in the material increases the thermal conductivity and is therefore detrimental for the overall thermoelectric performance of the material.

36 MATERIALS SCIENCE↗