Molecular dynamics study of zirconium and zirconium hydride

Abstract

Hydride reorientation and cracking on application of stress in zirconium alloys is a major problem in nuclear industry. A possible explanation of the process of reorientation based on molecular dynamic simulations is presented. Modified Embedded Atom Method (MEAM) verified by known experimental data is used for both zirconium and zirconium hydride. Energy as a function of strain is calculated in different directions of hydride and found that energy along [1 1 0] crystal direction is higher than along [1 1 1] crystal direction. Also the stress along [1 1 0] is higher than for [1 1 1] indicating the possible hydride reorientation in the direction perpendicular to the applied stress.