Table of Contents
International Journal of Nuclear Energy
Volume 2014, Article ID 912369, 6 pages
Research Article

Molecular Dynamics Study of Hydrogen in α-Zirconium

1Department of Mechanical Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, SK, Canada S7N 5A9
2Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, SK, Canada S7N 5E2

Received 1 June 2014; Revised 20 September 2014; Accepted 12 October 2014; Published 9 November 2014

Academic Editor: Alexander B. Shick

Copyright © 2014 Ravi Kiran Siripurapu et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Molecular dynamics approach is used to simulate hydrogen (H) diffusion in zirconium. Zirconium alloys are used in fuel channels of many nuclear reactors. Previously developed embedded atom method (EAM) and modified embedded atom method (MEAM) are tested and a good agreement with experimental data for lattice parameters, cohesive energy, and mechanical properties is obtained. Both EAM and MEAM are used to calculate hydrogen diffusion in zirconium. At higher temperatures and in the presence of hydrogen, MEAM calculation predicts an unstable zirconium structure and low diffusion coefficients. Mean square displacement (MSD) of hydrogen in bulk zirconium is calculated at a temperature range of 500–1200 K with diffusion coefficient at 500 K equals 1.92 10−7 cm2/sec and at 1200 K has a value 1.47 10−4 cm2/sec. Activation energy of hydrogen diffusion calculated using Arrhenius plot was found to be 11.3 kcal/mol which is in agreement with published experimental results. Hydrogen diffusion is the highest along basal planes of hexagonal close packed zirconium.