Semiempirical quantum model approach for hydrogen adsorption in ZrNi alloys

• The hydrogen diffusion behavior in solid ZrNi alloy performs clearly by MD.
• Shear and Young’s modulus agree with the experiment study very well.
• Current model can apply to hydrogen-tech material development.

Hydrogen storage is an important topic because of its relevance to the future energy economy. Hydrogen diffusivity in materials plays an important role in hydrogen technology both for hydrogen separation and hydrogen storage. To clarify the mechanism of the rate-controlling step, diffusion mechanism of hydrogen in metallic materials is studied by molecular dynamics method. This study performs semi-empirical-quantum molecular dynamic simulations in order to clarify hydrogen atom diffusion behavior in ZrNi alloys materials. We investigate the mechanical properties change associated with temperature variation for ZrNi base alloys and also consider the influence of materials micro-structure change of hydrogen diffusion. Finally, current work presents a theoretically prediction of dynamical diffusion coefficient to compare diffusion kinetics of crystalline and amorphous structure.