Molecular Dynamics Simulations of UO2-x
C. Brandon Shaver
Department of Materials Science & Engineering, University of Tennessee
This purpose of this project is to attempt to perform some basic simulations on non-stoichiometric uranium dioxide, specifically hypostoichiometric compositions (UO2-x). Lattice parameters have been determined for O/U ratios ranging from 2 down to 1.92. Additionally, an attempt has been made to determine the thermal conductivity as a function of oxygen content for these stoichiometric ranges.
Interactive Structure
|
|
Color Legend:
- blue = uranium
- red = oxygen
References
1. M.W.D. Cooper, M.J.D Rushton, R.W. Grimes, J. Phys. Condens. Matter 26 (2014) 105401.
1. Steve Plimpton, A.T., Ray Shan, Stan Moore, Axel Kohlmeyer. LAMMPS Molecular Dynamics Simulator. [cited 2016 7 March]; Available from: http://lammps.sandia.gov/.
posted: April 2016.
updated: April 2016.