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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Strain-induced structural defects and their effects on the electrochemical performances of silicon core/germanium shell nanowire heterostructures

Here we report on strain-induced structural defect formation in core Si nanowire of Si/Ge core/shell nanowire heterostructure and influences of the structural defects on the electrochemical performances in lithium-ion battery anodes based on Si/Ge core/shell nanowire heterostructures. The induced structural defects consisting of stacking faults and dislocations in the core Si nanowire were observed for the first time. The generation of stacking faults in Si/Ge core/shell nanowire heterostructure is observed to prefer settling in either only Ge shell region or in both Ge shell and Si core regions and is associated with the increase of the shell volume fraction. The relax of misfit strain in [112] oriented core/shell nanowire heterostructure leads to subsequent gliding of Shockley partial dislocations, preferentially forming the twins. The observation of cross-over defect formation is of great importance for the understanding of heteroepitaxy in radial heterostructures at nanoscale and building the three dimensional heterostructures for the various applications. In addition, the effect of the defect formation on nanomaterial’s functionality is investigated by electrochemical performance test. The Si/Ge core/shell nanowire heterostructures enhance the gravimetric capacity of lithium ion battery anodes under fast charging/discharging rates compared to Si nanowires. However, the induced structural defects hamper lithiation of the Si/Ge core/shell nanowire heterostructure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Disentangling the EMC effect: from free to bound nucleon structure

Deep inelastic scattering experiments using electron beams on fixed targets allow for the study of the structure of nucleons. While the structure of the free proton has been well measured, the free neutron structure and the modification of nucleon structure in the nuclear environment, the EMC effect, remain open questions. Studies suggest that the EMC effect may arise due to strongly-interacting nucleon-nucleon systems, referred to as short-range correlations. The BAND experiment at the Thomas Jefferson National Accelerator Facility seeks to probe the bound proton structure when in a strongly-interacting state, using spectator-tagged deep inelastic scattering. This thesis presents the results of the BAND experiment, demonstrating the proton is modified when strongly-interacting with the spectator neutron in deuterium. This thesis also explores efforts to describe inclusive and tagged deep inelastic scattering data within a uniform theoretical framework to explore nucleon structure modification effects and extract the free neutron structure.

Segarra, Efrain↗
DOE OSTI2015

Effect of wet grinding on structural properties of ball clay

In this paper, the effect of wet grinding on structural properties of ball clay is undertaken. The wet grinding treatment was performed employing ball and vibro mills for different time spells of 2, 4, 8 and 16 hours. The structural properties were carried out using X-ray diffraction (XRD). The structure of ground samples is found to be simple cubic. The crystallographic parameters are calculated and slight change in lattice constant, inter planner spacing and particle size is observed with grinding treatment. The results are in agreement with the available literature.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ensemble averaged structure–function relationship for nanocrystals: effective superparamagnetic Fe clusters with catalytically active Pt skin [Ensemble averaged structure-function relationship for composite nanocrystals: magnetic bcc Fe clusters with catalytically active fcc Pt skin]

Practical applications require the production and usage of metallic nanocrystals (NCs) in large ensembles. Besides, due to their cluster-bulk solid duality, metallic NCs exhibit a large degree of structural diversity. This poses the question as to what atomic-scale basis is to be used when the structure–function relationship for metallic NCs is to be quantified precisely. In this paper, we address the question by studying bi-functional Fe core-Pt skin type NCs optimized for practical applications. In particular, the cluster-like Fe core and skin-like Pt surface of the NCs exhibit superparamagnetic properties and a superb catalytic activity for the oxygen reduction reaction, respectively. We determine the atomic-scale structure of the NCs by non-traditional resonant high-energy X-ray diffraction coupled to atomic pair distribution function analysis. Using the experimental structure data we explain the observed magnetic and catalytic behavior of the NCs in a quantitative manner. Lastly, we demonstrate that NC ensemble-averaged 3D positions of atoms obtained by advanced X-ray scattering techniques are a very proper basis for not only establishing but also quantifying the structure–function relationship for the increasingly complex metallic NCs explored for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Calcium-doping effects on photovoltaic response and structure in multiferroic BiFeO{sub 3} ceramics

Photovoltaic (PV) effects, power-conversion efficiencies, and structures have been systematically measured in (Bi{sub 1−x}Ca{sub x})FeO{sub 3−δ} ceramics for x = 0.05, 0.10, and 0.15. The heterostructures of indium tin oxide (ITO) film/(Bi{sub 1−x}Ca{sub x})FeO{sub 3−δ} ceramics/Au film exhibit significant PV effects under illumination of λ = 405 nm. The maximum power-conversion efficiency in the ITO/(Bi{sub 0.90}Ca{sub 0.10})FeO{sub 2.95} (BFO10C)/Au can reach 0.0072%, which is larger than 0.0025% observed in the graphene/polycrystalline BFO/Pt films [Zang et al., Appl. Phys. Lett. 99, 132904 (2011)]. A theoretical model based on optically excited current in the depletion region between ITO film and Ca-doped BFO ceramics is used to describe the I-V characteristic, open-circuit voltage, and short-circuit current density as a function of illumination intensity. This work suggests that the Ca-substitution can reduce the rhombohedral distortion and stabilize the single-phase structure.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of sintering temperature on structural, magnetic and electrical transport properties of La0.67Ca0.33MnO3 ceramics prepared by Plasma Activated Sintering

Highlights: • La{sub 0.67}Ca{sub 0.33}MnO{sub 3} were prepared by using Plasma Activated Sintering technology. • Detailed studies of sintering temperature effect on structural, magnetic and electrical transport behaviors were investigated. • The observed behaviors have been explained by oxygen vacancy effect in combination with grain size effect. - Abstract: La{sub 0.67}Ca{sub 0.33}MnO{sub 3} (LCMO) ceramics were prepared by Plasma Activated Sintering (PAS). The effect of sintering temperature on structural, magnetic and electrical transport properties of the LCMO ceramics were investigated. XRD and SEM characterizations of the LCMO ceramics indicated that all samples exhibited single orthorhombic phase. Also, through PAS dense LCMO ceramics were obtained. Certain interesting phenomena were observed from the PAS sintering temperature effect on the magnetic and transport behaviors of LCMO ceramics, which were significantly different from traditional sintering methods The magnetization decreased and the resistivity increased as the sintering temperature increased, whereas the T{sub C} and T{sub IM} shifted towards the lower temperature side. The conduction mechanism of all samples was electron-magnon scattering process in the ferromagnetic low-temperature region, while the paramagnetic high-temperature region mechanism was explained with the variable range hopping (VRH) model. All these behaviors were explained through the oxygen vacancy effect in combination with the grain size effect.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ultrathin c-Si solar cells based on microcavity light trapping scheme

Ultrathin c-Si solar cells with a new light trapping scheme, which is a double-microcavity light trapping structure, are optimized and analyzed. The results show that by optimizing the geometric parameters of each light trapping unit, the light trapping structure can effectively improve the light absorption efficiencies of ultrathin crystalline silicon cells with different thicknesses. The thinner the active layer of a crystalline silicon solar cell, the more obvious the effect of the light trapping structure to enhance the light absorption. When the active layer thickness of a crystalline silicon cell is 3 μm, the battery efficiency can reach 16.3193%.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Fabrication of p-type porous silicon nanowire with oxidized silicon substrate through one-step MACE

In this paper, the simple pre-oxidization process is firstly used to treat the starting silicon wafer, and then MPSiNWs are successfully fabricated from the moderately doped wafer by one-step MACE technology in HF/AgNO{sub 3} system. The PL spectrum of MPSiNWs obtained from the oxidized silicon wafers show a large blue-shift, which can be attributed to the deep Q. C. effect induced by numerous mesoporous structures. The effects of HF and AgNO{sub 3} concentration on formation of SiNWs were carefully investigated. The results indicate that the higher HF concentration is favorable to the growth of SiNWs, and the density of SiNWs is significantly reduced when Ag{sup +} ions concentrations are too high. The deposition behaviors of Ag{sup +} ions on oxidized and unoxidized silicon surface were studied. According to the experimental results, a model was proposed to explain the formation mechanism of porous SiNWs by etching the oxidized starting silicon. - Graphical abstract: Schematic cross-sectional views of PSiNWs array formation by etching oxidized silicon wafer in HF/AgNO{sub 3} solution. (A) At the starting point; (B) during the etching process; and (C) after Ag dendrites remove. - Highlights: • Prior to etching, a simple pre-oxidation is firstly used to treat silicon substrate. • The medially doped p-type MPSiNWs are prepared by one-step MACE. • Deposition behaviors of Ag{sup +} ions on oxidized and unoxidized silicon are studied. • A model is finally proposed to explain the formation mechanism of PSiNWs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

β -Ga 2 O 3 MESFETs with insulating Mg-doped buffer grown by plasma-assisted molecular beam epitaxy

In this work, we develop in situ Mg doping techniques in plasma-assisted molecular beam epitaxy (PAMBE) of β -Ga 2 O 3 to compensate Si dopants at the substrate epilayer growth interface and eliminate parasitic leakage paths. Both abrupt and uniform Mg doping profiles over a wide range of concentrations were achieved in β -Ga 2 O 3 epilayers grown by PAMBE. Capacitance–voltage characteristics of Si and Mg co-doped samples confirmed the compensating effect of the Mg dopants. Mg delta-doping was then integrated into a β -Ga 2 O 3 metal-semiconductor field effect transistor structure and shown to be effective in eliminating source leakage. In conclusion, the results presented here show that Mg doping is a promising way to engineer insulating buffer layers for β -Ga 2 O 3 lateral devices grown by PAMBE.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Tuning the Néel Temperature of Hexagonal Ferrites by Structural Distortion

To tune the magnetic properties of hexagonal ferrites, a family of magnetoelectric multiferroic materials, by atomic-scale structural engineering, we studied the effect of structural distortion on the magnetic ordering temperature ( T N ) in these materials. Using the symmetry analysis, we show that unlike most antiferromagnetic rare-earth transition-metal perovskites, a larger structural distortion leads to a higher T N in hexagonal ferrites and manganites, because the K 3 structural distortion induces the three-dimensional magnetic ordering, which is forbidden in the undistorted structure by symmetry. We also revealed a near-linear relation between T N and the tolerance factor and a power-law relation between T N and the K 3 distortion amplitude. Following the analysis, a record-high T N (185 K) among hexagonal ferrites was predicted in hexagonal ScFeO 3 and experimentally verified in epitaxially stabilized films. Furthermore these results add to the paradigm of spin-lattice coupling in antiferromagnetic oxides and suggests further tunability of hexagonal ferrites if more lattice distortion can be achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of alkali cations on two-dimensional networks of two new quaternary thioarsenates (III) prepared by a facile surfactant-thermal method

Two new quaternary thioarsenates(III) NaAg{sub 2}AsS{sub 3}·H{sub 2}O (1) and KAg{sub 2}AsS{sub 3} (2) with high yields have been successfully prepared through a facile surfactant-thermal method. It is interesting that 2 can only be obtained with the aid of ethanediamine (en), which indicates that weak basicity of solvent is beneficial to the growth of 2 compared with 1. Both 1 and 2 feature the similar two-dimensional (2D) layer structures. However, the distortion of the primary honeycomb-like nets in 2 is more severe than that of 1, which demonstrates that Na{sup +} and K{sup +} cations have different structure directing effects on these two thioarsenates(III). Both experimental and theoretical studies confirm 1 and 2 are semiconductors with band gaps in the visible region. Our success in preparing these two quaternary thioarsenates(III) proves that surfactant-thermal technique is a powerful yet facile synthetic method to explore new complex chalcogenides. - Graphical abstract: Two new quaternary thioarsenates(III) NaAg{sub 2}AsS{sub 3}·H{sub 2}O (1) and KAg{sub 2}AsS{sub 3} (2) with high yields have been successfully prepared through a facile surfactant-thermal method. X-ray single crystal diffraction analyses demonstrate that Na{sup +} and K{sup +} cations have different structure directing effects on these two thioarsenates(III). Both experimental and theoretical studies confirm 1 and 2 are semiconductors with band gaps in the visible region. Display Omitted - Highlights: • NaAg{sub 2}AsS{sub 3}⋅H{sub 2}O (1) and KAg{sub 2}AsS{sub 3} (2) were prepared through surfactant-thermal method. • Crystal structures show Na{sup ±} and K{sup ±} have different structure directing effects. • The weak basicity of solvent is benefit to the growth of 2 compared with 1. • Experimental and theoretical studies confirm 1 and 2 are semiconductors.

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

Analyzing the Effect of Ocean Internal Variability on Depth-Integrated Steric Sea-Level Rise Trends Using a Low-Resolution CESM Ensemble

Ocean heat uptake is a key indicator of climate change, in part because it contributes to sea-level rise. Quantifying the uncertainties surrounding ocean heat uptake and sea-level rise are important in assessing climate-related risks. Here, comprehensive global climate model ensembles are used to evaluate uncertainties surrounding decadal trends in depth-integrated global steric sea-level rise due to thermal expansion of the ocean. Results are presented against observational estimates, which are used as a guide to the state of recent literature. The first ensemble uses the Community Earth System Model (CESM), which samples the effects of internal variability within the coupled Earth system including contributions from the sub-surface ocean. We compare and contrast these results with an ensemble based on the Coupled Model Intercomparison Project Phase 5 (CMIP5), which samples the combined effects of structural model differences and internal variability. The effects of both internal variability and structural model differences contribute substantially to uncertainties in modeled steric sea-level trends for recent decades, and the magnitude of these effects varies with depth. The 95% range in total sea-level rise trends across the CESM ensemble is 0.151 mm·year –1 for 1957–2013, while this range is 0.895 mm·year –1 for CMIP5. These ranges increase during the more recent decade of 2005–2015 to 0.509 mm·year –1 and 1.096 mm·year –1 for CESM and CMIP5, respectively. The uncertainties are amplified for regional assessments, highlighting the importance of both internal variability and structural model differences when considering uncertainties surrounding modeled sea-level trends. Results can potentially provide useful constraints on estimations of global and regional sea-level variability, in particular for areas with few observations such as the deep ocean and Southern Hemisphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Pressure effect on the electronic, structural, and vibrational properties of layered 2 H - MoTe 2

Layered molybdenum dichalchogenides differ from the classic example of bilayer graphene with their unique electronic properties: the application of pressure can continuously tune electronic structure since the band gap is controlled by delicate interlayer interaction. In this work, we have performed measurements of Raman scattering, synchrotron x-ray diffraction, electrical conductivity, and Hall coefficient combined with density functional theory calculations to synthetically study the pressure effect on $2H$-MoTe 2 . Both the experiments and calculations consistently demonstrate that MoTe2 undergoes a semiconductor-to-metallic (S-M) transition above 10 GPa. Unlike MoS 2 , the S-M transition is driven by the gradual tunability of electric structure and band gap without structural transition. The applied pressure also effectively enhances conductivity and carrier concentration while reducing the mobility, which makes MoTe 2 more suitable for applications than most other transition-metal dichalchogenides and allows it to be applied in strain-modulated optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Actinide arene-metalates: ion pairing effects on the electronic structure of unsupported uranium–arenide sandwich complexes

Addition of [UI 2 (THF) 3 (μ-OMe)] 2 ·THF (2·THF) to THF solutions containing 6 equiv. of K[C 14 H 10 ] generates the heteroleptic dimeric complexes [K(18-crown-6)(THF) 2 ] 2 [U(η 6 -C 14 H 10 )(η 4 -C 14 H 10 )(μ-OMe)] 2 ·4THF (1 18C6 ·4THF) and {[K(THF) 3 ][U(η 6 -C 14 H 10 )(η 4 -C 14 H 10 )(μ-OMe)]} 2 (1 THF ) upon crystallization of the products in THF in the presence or absence of 18-crown-6, respectively. Both 1 18C6 ·4THF and 1 THF are thermally stable in the solid-state at room temperature; however, after crystallization, they become insoluble in THF or DME solutions and instead gradually decompose upon standing. X-ray diffraction analysis reveals 1 18C6 ·4THF and 1 THF to be structurally similar, possessing uranium centres sandwiched between bent anthracenide ligands of mixed tetrahapto and hexahapto ligation modes. Yet, the two complexes are distinguished by the close contact potassium-arenide ion pairing that is seen in 1 THF but absent in 1 18C6 ·4THF, which is observed to have a significant effect on the electronic characteristics of the two complexes. Structural analysis, SQUID magnetometry data, XANES spectral characterization, and computational analyses are generally consistent with U(IV) formal assignments for the metal centres in both 1 18C6 ·4THF and 1 THF , though noticeable differences are detected between the two species. For instance, the effective magnetic moment of 1 THF (3.74 μ B ) is significantly lower than that of 1 18C6 ·4THF (4.40 μ B ) at 300 K. Furthermore, the XANES data shows the U L III -edge absorption energy for 1 THF to be 0.9 eV higher than that of 1 18C6 ·4THF, suggestive of more oxidized metal centres in the former. Of note, CASSCF calculations on the model complex {[U(η 6 -C 14 H 10 )(η 4 -C 14 H 10 )(μ-OMe)] 2 } 2– (1*) shows highly polarized uranium–arenide interactions defined by π-type bonds where the metal contributions are primarily comprised by the 6d-orbitals (7.3 ± 0.6%) with minor participation from the 5f-orbitals (1.5 ± 0.5%). These unique complexes provide new insights into actinide–arenide bonding interactions and show the sensitivity of the electronic structures of the uranium atoms to coordination sphere effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗