Electronic correlation and transport properties of nuclear fuel materials
نویسندگان
چکیده
The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a metal-insulator boundary naturally lies within. In the spectral function of Mott-insulating uranium oxide, a resonance peak is observed in both theory and experiment and may be understood as a generalized Zhang-Rice state. We also investigate the interplay between electron-electron and electron-phonon interactions, both of which are responsible for the transport in the metallic compounds. Our findings allow us to gain insight in the roles played by different scattering mechanisms, and suggest how to improve their thermal conductivities.
منابع مشابه
A new approach to microstructure optimization of solid oxide fuel cell electrodes
Designing optimal microstructures for solid oxide fuel cell (SOFC) electrodes is complicated due to the multitude of electro-chemo-physical phenomena taking place simultaneously that directly affect working conditions of a SOFC electrode and its performance. In this study, a new design paradigm is presented to obtain a balance between electrochemical sites in the form of triple phase boundary (...
متن کاملInvestigation of the required thickness of thorium spent fuel lead transport cask depending on different fuel burnups and cooling times
Thorium fuels have attracted researcher’s attention due to the reduction of uranium deposits in the world, more abundances than uranium, and the ability to be breeding in thermal and fast reactors. This study aimed to investigate the radiation safety and the amount of necessary shielding for the transportation of spent thorium fuel in the Tehran Research Reactor. The ORIGEN and MCNPX computatio...
متن کاملElectronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study
We have investigated structure and electronic properties of Au and Si liner chains using the firstprinciplesplane wave pseudopotential method. The transport properties and conductance of these twoliner chains are studied using Landauer approaches based on density functional theory (DFT). Weobtain density of states and band gap using Kohn-Sham and Wannier functions as well as quantumconductivity...
متن کاملInvestigation of ion transport and water content properties in anion exchange membranes based on polysulfone for solid alkaline fuel cell application
In present research work, homogeneous anion exchange membranes based on polysulfone (QAPSFs) were prepared via chloromethylation, amination and alkalization. In amination step, trimethylamine and N,N,N',N'-tetramethyl-1,6-hexanediamine were used as amination and crosslinking agents, respectively. The chloromethylated polysulfone was characterized by 1HNMR spectroscopy and chloromethylation degr...
متن کاملMass Transfer Coefficients in Pulsed Column for Separation of Samarium and Gadolinium
The mass transfer performance of a pulsed disc and doughnut column for extraction of samarium and gadolinium from aqueous nitrate solution with D2EHPA was investigated. The effects of operating parameters such as pulsation intensity, continuous and dispersed phase velocities on column performance were investigated. The axial dispersion model was used to obtain the overall mass transfer coef...
متن کامل