Oxygen and Hydrogen Diffusion in Zirconia

Abstract

The ability of oxygen and hydrogen atoms to diffuse through the oxidized Zircaloy sheath on CANDU fuel elements under accident conditions is investigated with a molecular-dynamics approach, employing the Modified Embedded Atom Method (MEAM). Improved MEAM potentials (that include angular forces and are therefore suitable to study nonmetallic systems like oxides) for the ternary system Zr-O-H were developed in this work.