Non-empirical simulations of nuclear fuel materials
EMSL Project ID
25592
Abstract
Using DFT computer simulation methods implemented in VASP4.6 and NWChem codes we will study the atomic, electronic and magnetic structure of nuclear fuel materials (UO2 and UN) investigating what factors determine the band gap opening in UO2, influence of Jahn-Teller distortions, the spin-orbit interaction, the on-site Coulomb repulsion and choice of a functional (GGA and GGA+U vs hybrid functionals) on calculated properties of these two materials. Then we will study the atomic and electronic structure and diffusion mechanism of native defects (vacancies, interstitials, antisite defects), rare gas dopants (He, Kr, Xe) and their complexes. We request 75000 processor*hours on HP 1960-Processor Linux Cluster to perform described DFT simulations with VASP4.6 and NWChem codes. The proposal is non-proprietary, general with standard (remote) access.
The proposed work is consistent with EMSL's 2007 Science Theme Call: "Science of Interfacial Phenomena", DOE's Energy Security and Scientific Discovery and Innovation strategic themes. It supports the USA President's Advanced Energy Initiative. This work addresses important needs indicated by a 2006 DOE BES workshop report titled "Basic Research Needs for Advanced Nuclear Energy Systems"
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-06-26
End Date
2010-05-03
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Gryaznov D, E Heifets, and D Sedmidubsky. 2010. "Density Functional Theory Calculations on Magnetic Properties of Actinide Compounds." Physical Chemistry Chemical Physics. PCCP 12(38):12273-12278. doi:10.1039/C0CP00372G
Gryaznov D, E Heifets, and J Kotomins. 2009. "Ab initio DFT+U Study of He Atom Incorporation into UO2 Crystals." Physical Chemistry Chemical Physics. PCCP 11:7241-7247. doi:10.1039/b907233k
Gryaznov D, SN Rashkeev, J Kotomins, E Heifets, and YF Zhukovskii. 2010. "Helium Behavior in Oxide Nuclear Fuels: First Principles Modeling." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 268(19):3090-3094. doi:10.1016/j.nimb.2010.05.054
Kotomins J, and YA Mastrikov. 2008. "First Principles Modelling of Oxygen Impurities in UN Nuclear Fuels." Journal of Nuclear Materials 377(3):492-495. doi:10.1016/j.jnucmat.2008.04.015
Kotomins J, D Gryaznov, RW Grimes, D Parfitt, YF Zhukovskii, YA Mastrikov, P Van Uffelen, VV Rondinella, and RJM Konings. 2008. "First-principles Modelling of Radiation Defects in Advanced Nuclear Fuels." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 266(12-13):2671-2675. doi:10.1016/j.nimb.2008.03.226
Kotomins J, YA Mastrikov, SN Rashkeev, and P Van Uffelen. 2009. "Implementing first principles calculations of defect migration in a fuel performance code for UN simulations." Journal of Nuclear Materials 393(2):292-299. doi:10.1016/j.jnucmat.2009.06.016
Zhukovskii YF, D Bocharov, and J Kotomins. 2009. "Chemisorption of a Molecular Oxygen On the UN(0 0 1) Surface: Ab Initio Calculations." Journal of Nuclear Materials 393(3):504-507. doi:10.1016/j.jnucmat.2009.07.010
Zhukovskii YF, D Bocharov, J Kotomins, R Evarestov, and AV Bandura. 2009. "First Principles Calculations of Oxygen Adsorption on the UN(001) Surface." Surface Science 603(1):50-53. doi:10.1016/j.susc.2008.10.019