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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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On the origins and industrial applications of Saccharomyces cerevisiae × Saccharomyces kudriavzevii hybrids: Origins and applications of S. cerevisiae x S. kudriavzevii hybrids
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Identifying the true structure and origin of the water-quench induced hydride phase in Zr-2.5Nb alloy
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Atomic origin of CO2-promoted oxidation dynamics of chromia-forming alloys
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Hundness versus Mottness in a three-band Hubbard–Hund model: On the origin of strong correlations in Hund metals☆
Hund metals are multi-orbital systems with moderate Coulomb interaction, U, among charges and sizeable Hund’s rule coupling, J(<U), that aligns the spins in different orbitals. They show strong correlation effects, like very low Fermi-liquid coherence scales and intriguing incoherent transport regimes, resulting in bad metallic behavior. But to what extent are these strong correlations governed by Mottness, i.e. the blocking of charge fluctuations close to a Mott insulator transition (MIT) induced by U, or by Hundness, a new route towards strong correlations induced by J? To answer this question, we study the full phase diagram of a degenerate three-band Hubbard–Hund model on a Bethe lattice at zero temperature using single-site dynamical mean-field theory and the numerical renormalization group as efficient real-frequency multi-band impurity solver. Hund metal behavior occurs in this minimal model for a filling close to n{sub d}=2, moderate U and sizeable J, the “Hund-metal regime”. In particular, strong correlations manifest themselves there by an unusually low quasiparticle weight. Generalizing previous results on this model, we show that “spin–orbital separation” (SOS) is a generic Hund’s-coupling-induced feature in the whole metallic regime of the phase diagram for 1<n{sub d}<3 and sizeable J. There orbital screening always occurs at much higher energies than spin screening below which Fermi-liquid behavior sets in. The low quasiparticle weight can then be directly explained in terms of the Hund’s-coupling-reduced Fermi-liquid scale. We carefully analyze the effect of J (Hundness), and the effect of the MIT at n{sub d}=2 and n{sub d}=3 (Mottness) on the energy scales and the nature of SOS. In the Hund-metal regime, far from any MIT, Hundness is shown to be the key player to induce strong correlations by constraining the spin rather than the charge dynamics. There, physical properties are governed by a broad incoherent energy regime of SOS where intriguing Hund metal physics occurs: large, almost unscreened spins are coupled to screened orbital degrees of freedom. With increasing proximity to an MIT correlations are further enhanced and the Fermi-liquid scale is further reduced. However, in the Hund-metal regime, this effect of Mottness is minor. In contrast, very close to the MIT at n{sub d}=2, the incoherent spin–orbital separation regime is strongly downscaled and becomes negligibly small, whereas Mottness – the localization of charges – becomes dominant in inducing strong correlations. Close to the MIT at n{sub d}=3, the SOS regime widens up because the orbital degrees of freedom get blocked by the formation of an S=(3/2) impurity spin, but its nature changes: the orbital and spin dynamics get decoupled. Our results confirm Hundness as a distinct mechanism towards strong correlations in the normal state of Hund metals, leading to various interesting implications for the nature of electronic transport.
The Penium margaritaceum Genome: Hallmarks of the Origins of Land Plants
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Origin, properties, and implications of solid bitumen in source-rock reservoirs: A review
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Origins of mechanical preconditioning in hierarchical nanofibrous materials
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The origin of selectivity in the conversion of glucose to fructose and mannose in Sn-BEA and Na-exchanged Sn-BEA zeolites
We investigate the isomerization and epimerization of glucose to fructose and mannose in Sn-BEA andNa-exchanged Sn-BEA using density-functional theory calculations on periodic BEA crystals. We comparereaction pathways both in the absence and presence of water molecules in the vicinity of the active siteand find that water effectively determines the selectivity in Na-Sn-BEA. We identify two competingepimerization pathways, one involving direct 1,2-carbon shift and the other involving 1,2-hydride shiftvia fructose. In Sn-BEA, the isomerization to fructose is the kinetically dominant pathway, while mannoseis formed via the indirect 1,2-hydride shift epimerization pathway. In Na-Sn-BEA, the kinetically domi-nant pathway is epimerization to mannose via the direct 1,2-carbon shift pathway (Bilik mechanism)only in the presence of water solvent in the vicinity of the active site, whereas isomerization is preferredin the absence of water. We argue that polar water molecules that coordinate around the Na cation screenstrong electrostatic interactions between Na+and the glucose backbone that are responsible for thestrong inhibition of the 1,2-carbon shift mechanism in the absence of water. In Sn-BEA, the presenceof water does not influence the selectivity. Our calculations resolve for the first time the role of waterand Na cations in the catalytic activity of Sn-BEA, and rationalize the experimental data.
Operando calorimetry informs the origin of rapid rate performance in microwave-prepared TiNb 2 O 7 electrodes
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The origin of the two-plateaued or one-plateaued open circuit voltage in Li–S batteries
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Kinetics of propane cracking and position-specific isotope fractionation: Insights into the origins of natural gases
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Insights on the origin of the Tb5Ge4 magnetocaloric effect
In this report the magnetic, atomic structures and spin-lattice coupling have been thoroughly studied through high magnetic field magnetometry, Synchrotron X-ray diffraction under applied magnetic field and magnetostriction measurements in the Tb5Ge4 compounds. A field induced phase transition from an antiferromagnetic towards a ferromagnetic ordering was confirmed but with absence of structural transformation. This absence has been confirmed experimentally through synchrotron x-ray diffraction under applied field (up to 30 T). Moreover, this absence was explained via a thermodynamic free energy model: first principles calculations determined a large energy gap (ΔE=0.65 eV) between the two possible structures, O(I) and O(II). From magnetic and structural properties, a H-T phase diagram has been proposed for Tb5Ge4. Finally it was observed a large magnetostriction (up to 600 ppm) induced by ΔH=7 T.