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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Transport properties in dilute UN ( X ) solid solutions ( X = Xe , Kr )

Uranium nitride (UN) is a candidate fuel for current GEN III fission reactors, for which it is investigated as an accident-tolerant fuel, as well as for future GEN IV reactors. In this study, we investigate the kinetic properties of gas fission products (Xe and Kr) in UN. Binding and migration energies are obtained using density functional theory, with an added Hubbard correlation to model f electrons, and the occupation matrix control scheme to avoid metastable states. These energies are then used as input for the self-consistent mean field method which enables to determine transport coefficients for vacancy-mediated diffusion of Xe and Kr on the U sublattice. The magnetic ordering of the UN structure is explicitly taken into account, for both energetic and transport properties. Solute diffusivities are compared with experimental measurements and the effect of various parameters on the theoretical model is carefully investigated. We find that kinetic correlations are very strong in this system, and that despite atomic migration anisotropy, macroscopic solute diffusivities show limited anisotropy. Our model indicates that the discrepancy between experimental measurements probably results from different irradiation conditions, and hence different defect concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Excitations and magnetization density distribution in the dilute ferromagnetic semiconductor Yb 14 MnSb 11

One rare example of a Kondo lattice compound with ferromagnetic dominated RKKY interactions is Yb$_{14}$MnSb$_{11}$. As a ferromagnetic semiconductor with $T_c \approx 53$~K, it is also a potential compound for exploration of spintronic devices. This material is furthermore one of the most efficient high temperature thermoelectrics. We describe measurements which answer remaining questions regarding the energy scales of the exchange interactions, the valence and the magnetization density distribution in this system. We also find that the system consists of RKKY exchange coupled Mn$^{2+}$ sites with nearest and next nearest exchange interactions dominating the magnetic spectrum with no significant magnetization density localized on other atomic sites. The extended spread of a negative magnetization around each of the Mn ions supports a Kondo screening cloud scenario for Yb$_{14}$MnSb$_{11}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Coherence temperature in the diluted periodic Anderson model

The Kondo and periodic Anderson model (PAM) are known to provide a microscopic picture of many of the fundamental properties of heavy-fermion materials and, more generally, a variety of strong correlation phenomena in 4f and 5f systems. Here, we apply the determinant quantum Monte Carlo method to include disorder in the PAM, specifically the removal of a fraction x of the localized orbitals. We determine the evolution of the coherence temperature T*, where the local moments and conduction electrons become entwined in a heavy-fermion fluid, with x and with the hybridization V between localized and conduction orbitals. We recover several of the principal observed trends in T* of doped heavy fermions, and we also show that, within this theoretical framework, the calculated nuclear magnetic resonance relaxation rate tracks the experimentally measured behavior in pure and doped CeCoIn 5 . Finally, our results contribute to important issues in the interpretation of local probes of disordered, strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Towards diluted magnetism in TaAs

Magnetism in Weyl semimetals is desired to investigate the interaction between the magnetic moments and Weyl fermions, e.g., to explore anomalous quantum Hall phenomena. In this work, we demonstrate that proton irradiation is an effective tool to induce ferromagnetism in the Weyl semimetal TaAs. The intrinsic magnetism is observed with a transition temperature above room temperature. The magnetic moments from d states are found to be localized around Ta atoms. Further, the first-principles calculations indicate that the d states localized on the nearest-neighbor Ta atoms of As vacancy sites are responsible for the observed magnetic moments and the long-ranged magnetic order. The results show the feasibility of inducing ferromagnetism in Weyl semimetals so that they may facilitate the applications of this material in spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental Combustion and Flame Characterization of a Chemical Looping-Based Oxidative Dehydrogenation Byproduct Fuel Mixture Containing High CO2 Dilution

Abstract This study investigates the combustion performance of a CO2-rich fuel mixture containing ethane and methane as active species using a constant volume combustion chamber. This fuel is obtained as a byproduct of a chemical looping-based oxidative dehydrogenation (Cl-ODH) process ethylene production. The byproduct gas mixture has 40.79% CO2, 39.49% ethane, and 4.88% methane by weight with other minor compounds. Using this fuel for energy extraction would improve the process efficiency of the ethane to ethylene conversion. After initial combustion modeling, the gas fuel mixture was reduced to just the major species: CO2, ethane, and methane. The mixture was then tested for flammability limits and combustion performance under spark-ignition conditions. Effects of ambient conditions like temperatures between 300 and 400 K with initial pressures from 1 to 10 bar were tested. The effects of stoichiometry were tested to understand flame velocities and heat release. The fuel mixture showed an overall reduced flame velocity compared to gasoline. Instability in combustion was believed to be caused by the dissociation of ethane under elevated conditions. At higher pressures, the flame produces lower cumulative heat release. Simulations were also performed using a model tuned to replicate the operations of the combustion chamber used in the experiments. Heat release and unburnt fuel mass data were calculated to identify the discrepancies in the combustion completeness at elevated pressures. The effects of CO2 quenching the flame coupled with the increased dissociation of the fuel species can lead to up to more than 75% of the fuel mixture being unburnt. Data from this study were used to modify a small-scale spark-ignition engine to use this fuel and produce usable energy.

Energy & Fuels↗