Molecular Dynamics Simulation of Zirconium and Zirconium Hydride

Abstract

Molecular dynamics simulations were performed on pure α-Zr and δ-ZrH₂ in order to obtain a proper choice of potential. The EAM and MEAM potential were able to successfully predict the variation in Lattice parameter and Elastic Modulus with the experimental results. Interfacial cracking of zirconium hydride was observed with use of MEAM potential. A proper choice of potential paves a way for studying complicated engineering problems like failure due to hydride reorienting in zirconium.