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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Analysis and Implications of Structural Complexity in Low Lattice Thermal Conductivity High Thermoelectric Performance PbTe–PbSnS 2 Composites

The high-performance PbTe-SnTe-PbS-thermoelectric system forms a completely new composite PbTe PbSnS2 with high n-type figure of merit. Electron diffraction and high-resolution electron microscopy characterization of the thermoelectric composite PbTe + 25% PbSnS2 reveals that the system is nanostructured, with PbSnS(2)nanocrystals in the range Of 80 to 500 nm in size. In most of the cases, they are endotaxially grown within the PbTe matrix. Three independent crystal superstructures were observed for the PbSnS2 inclusions, originating from the same parent SnS-type structure. The presence of the parent structure is not excluded. Modified structural models for two of the superstructures observed in the PbSnS2 precipitates are proposed: Often, more than one of the structural phases am observed In the same nanocrystal, providing one extra phonon scattering factor in the system. Evidence was also found for the growth process of the nanocrystals, starting from PbS and followed by gradual dissolving of SnS. Our findings suggest that this nanostructured thermoelectric composite exhibits unique structural complexity, which Contributes to the low lattice thermal :conductivity reported for these nanocomposite materials.

Ioannidou, Chrysoula↗
DOE OSTI2016

Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La 0.5 Sr 0.5 Co 0.25 Fe 0.75 O 3-δ )

Reducing operating temperatures is a key step in making solid oxide fuel cell (SOFC) technology viable. A promising strategy for accomplishing this goal is employing mixed ion–electron conducting (MIEC) cathodes. La 1-x Sr x Co 1-y Fe y O 3-δ (LSCF) is the most widely employed MIEC cathode material; however, rational optimization of the composition of LSCF requires fundamental insight linking its electronic structure to its defect chemistry. To provide the necessary insight, density functional theory plus U (DFT+U) calculations are used to investigate the electronic structure of LSCF (xSr = 0.50, yCo = 0.25). The DFT+U calculations show that LSCF has a significantly different electronic structure than La 1-x Sr x FeO 3 because of the addition of cobalt, but that minimal electronic structure differences exist between La 0.5 Sr 0.5 Co 0.25 Fe 0.75 O 3 and La 0.5 Sr 0.5 Co 0.5 Fe 0.5 O 3 . The oxygen vacancy (V$-\atop{o}$) formation energy (ΔEf,vac) is calculated for V$-\atop{o}$ residing in different local environments within La 0.5 Sr 0.5 Co 0.25 Fe 0.75 O 3 . These results show that Co-V$-\atop{o}$-Co configurations have the highest ΔEf,vac, while Co-V$-\atop{o}$-Fe have the lowest ΔEf,vac and may act as traps for V$-\atop{o}$. We conclude that compositions with more Fe than Co are preferred because the additional Co-V$-\atop{o}$-Co sites would lead to higher overall ΔEf,vac (and lower V$-\atop{o}$ concentrations), while the trapping strength of the Image Co-V$-\atop{o}$-Fe sites is relatively weak (~0.3 eV).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mechanistic insight of KBiQ 2 (Q = S, Se) using panoramic synthesis towards synthesis-by-design

Solid-state synthesis has historically focused on reactants and end products; however, knowledge of reaction pathways, intermediate phases and their formation may provide mechanistic insight of solid-state reactions. With an increased understanding of reaction progressions, design principles can be deduced, affording more predictive power in materials synthesis. In pursuit of this goal, in situ powder X-ray diffraction is employed to observe crystalline phase evolution over the course of the reaction, thereby constructing a “panoramic” view of the reaction from beginning to end. We conducted in situ diffraction studies in the K–Bi–Q (Q = S, Se) system to understand the formation of phases occurring in this system in the course of their reactions. Powder mixtures of K 2 Q to Bi 2 Q 3 in 1:1 and 1.5:1 ratios were heated to 800 °C or 650 °C, while simultaneously collecting diffraction data. Three new phases, K 3 BiS 3 , β-KBiS 2 , and β-KBiSe 2 , were discovered. Panoramic synthesis showed that K 3 BiQ 3 serves an important mechanistic role as a structural intermediate in both chalcogen systems (Q = S, Se) in the path to form the KBiQ 2 structure. Thermal analysis and calculations at the density functional theory (DFT) level show that the cation-ordered β-KBiQ 2 polymorphs are the thermodynamically stable phase in this compositional space, while Pair Distribution Function (PDF) analysis shows that all α-KBiQ 2 structures have local disorder due to stereochemically active lone pair expression of the bismuth atoms. The formation of the β-KBiQ 2 structures, both of which crystallize in the α-NaFeO 2 structure type, show a boundary where the structure can be disordered or ordered with regards to the alkali metal and bismuth. A cation radius tolerance for six-coordinate cation site sharing of ($\frac{r^+}{r^{3+}}$) ~ 1.3 is proposed. The mechanistic insight the panoramic synthesis technique provides in the K–Bi–Q system is progress towards the overarching goal of synthesis-by-design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Analysis of weblike network structures of directed graphs for chemical reactions in methane plasmas

Chemical reactions of molecular gases like methane are so complicated that a chart of decomposed and/or synthesized species originating from molecules in plasma resembles a weblike network in which we write down species and reactions among them. Here we consider properties of the network structures of chemical reactions in methane plasmas. In the network, atoms/molecules/radical species are assumed to form nodes and chemical reactions correspond to directed edges in the terminology of graph theory. Investigation of the centrality index reveals importance of CH{sub 3} in the global chemical reaction, and difference of an index for each radical species between cases with and without electrons clarifies that the electrons are at an influential position to tighten the network structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Analysis of Physical and Structural Properties of Alkali Oxide–Modified Tellurite Glasses

Glasses in the system xM 2 O·(1-x)TeO 2 (0 ≤ x ≤ 0.25), where M = Li, Na, K, Rb, Cs, were made by melting in platinum crucibles. Various quenching methods were used to make each glass because some glasses require extremely rapid cooling. Physical properties such as the glass transition onset temperature (Tg) and density (ρ) were measured. In order to explore the short-range structure in these glasses, Raman spectroscopy, infrared spectroscopy, and high-energy x-ray diffraction were used. Furthermore, these experiments on tellurite glasses were performed to find correlations between the physical and structural properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

CARMA Large Area Star Formation Survey: project overview with analysis of dense gas structure and kinematics in Barnard 1

We present details of the CARMA Large Area Star Formation Survey (CLASSy), while focusing on observations of Barnard 1. CLASSy is a CARMA Key Project that spectrally imaged N{sub 2}H{sup +}, HCO{sup +}, and HCN (J = 1 → 0 transitions) across over 800 square arcminutes of the Perseus and Serpens Molecular Clouds. The observations have angular resolution near 7'' and spectral resolution near 0.16 km s{sup –1}. We imaged ∼150 square arcminutes of Barnard 1, focusing on the main core, and the B1 Ridge and clumps to its southwest. N{sub 2}H{sup +} shows the strongest emission, with morphology similar to cool dust in the region, while HCO{sup +} and HCN trace several molecular outflows from a collection of protostars in the main core. We identify a range of kinematic complexity, with N{sub 2}H{sup +} velocity dispersions ranging from ∼0.05 to 0.50 km s{sup –1} across the field. Simultaneous continuum mapping at 3 mm reveals six compact object detections, three of which are new detections. A new, non-binary dendrogram algorithm is used to analyze dense gas structures in the N{sub 2}H{sup +} position-position-velocity (PPV) cube. The projected sizes of dendrogram-identified structures range from about 0.01 to 0.34 pc. Size-linewidth relations using those structures show that non-thermal line-of-sight velocity dispersion varies weakly with projected size, while rms variation in the centroid velocity rises steeply with projected size. Comparing these relations, we propose that all dense gas structures in Barnard 1 have comparable depths into the sky, around 0.1-0.2 pc; this suggests that overdense, parsec-scale regions within molecular clouds are better described as flattened structures rather than spherical collections of gas. Science-ready PPV cubes for Barnard 1 molecular emission are available for download.

79 ASTRONOMY AND ASTROPHYSICS↗