Electronic Structure and Optical Properties in Uranium Dioxide:the First Principle Calculations

We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.

Wettability and Thermodynamic Adhesion of Liquid Metals on Solid Uranium Dioxide

Using the experimental results given in literatures about the contact angle, θ and the work of adhesion, W, for nonreactive liquid metal / solid UO_2 systems, the validity and feasibility of the different existing models for calculating W in the metal /ox- ide systems are discussed. It can be shown that the models assuming that only metal atom-oxygen ion interactions existing at the interfaces are unable to explain the experimental results for W. More reasonable model should take into account both metal atom-oxygen ion and metal atom-oxide metal cation interactions, the proportion of the latter is balanced by the stoichiometry of the oxide. By applying the model recently set up by the authors for binary alloy / oxide systems, one can use the experimental and calculated values of θ and W for various metal / UO_2 systems to predict the influence of metallic additions on the contact angle and the work of adhesion of a given metal / UO_2 system.

Modeling Operational Parameters for Uranium Dioxide Production Reactor through Uranium Trioxide Reaction Using Hydrogen

This article shows the modeling of a uranium dioxide production reactor using COMSOL Multiphysics software program in its 4.3b version. The model was made using 3 kinds of studies: momentum, heat and mass transport, in order to determine the influence of the most important operational parameters: UO3 reaction rate, composition and flow of the reduction gas, the initial temperature reactor and the reducing gas. The operational parameters evaluated were the followings: constant gas flow of2.5 L/min, initial hydrogen concentration of 0.25, 0.50 and0.75 M, and initial temperature of 400°C. The obtained results allow to conclude that under these working conditions, uranium dioxide is obtained virtually instantaneous and, with concentrations close to 0.5 M H2 in the reducing gas, the process can operate continuously and autogenously, without applying additional energy and temperatures around 600°C.

Molecular dynamics simulation of collective behaviour of Xe in UO_2

This paper performs atomic simulations of the nucleation and growth of Xe bubble in UO2 at 1600 K. The bubble growth was simulated up to the bubble containing 50 Xe atoms. The Xe atoms were added directly to the bubble one by one, followed by a relaxation of the system for several picoseconds. The simulations estimated the bubble pressure and radius at different Xe concentrations. The results indicate that the bubble pressure drops with the increasing Xe/U and bubble size at low Xe concentration, while the pressure will increase with the Xe/U ratio at high Xe concentration. The swelling of the system associated with the bubble growth was also obtained. Finally, the recovery of the damaged structure was investigated.

One-step synthesis of hollow UO2 nanospheres via radiolytic reduction of ammonium uranyl tricarbonate

Black precipitates were successfully obtained by radiolytic reduction of ammonium uranyl tricarbonate in the aqueous solution of HCOONH_4 by one step.TEM,SAED,EDS,and XRD analysis indicated that the precipitates consist of hollow UO2 nanospheres（φ：30-50 nm,wall thickness：8-15 nm,and cavity diameter：10-20 nm）.The effect of HCOONH4 concentration,irradiation time and dose rate on the morphology,and size of nanospheres was investigated.Then,a gas-bubble template mechanism was proposed.