Effect of hydrogen on degradation mechanism of zirconium: A molecular dynamics study

Abstract

Using large scale molecular dynamics simulation, we investigate the deleterious effect of hydrogen in Zr. We consider both dilute and concentrated limit of H. In the dilute and concentrated H limits, we study the effect of 1–5 atomic percentage of hydrogen, and that of ε-ZrH2 precipitate having 5–10 nm diameters, respectively. From the stress–strain curves and micro-structure analysis at different strain values, we characterize the deformation behavior and correlate our result with previously reported mechanisms. We show hydrogen atoms in dilute limit help in dislocation multiplication, following the hydrogen-enhanced localized plasticity mechanism. In the concentrated limit, on the other hand, dislocations and cracks nucleate from precipitate–matrix interface, indicating the decohesion mechanism as primary method for Zr degradation. These findings are corroborated with a nucleation and growth model as expressed in Kolmogorov–Johnson–Mehl–Avrami equation.