The bonding of H in Zr under strain

Accurate computer simulation is important for understanding the role of irradiation-induced defects in zirconium alloys found nuclear reactors. Of particular interest distribution and trapping hydrogen, formation hydride. These simulations require an accurate representation Zr-H bonding order to predict behaviour H around atomic-scale defects, dislocation lines, loops. Here we explore Zr under strain, how well it represented by state-of-the-art Embedded Atom Method (EAM) potentials, what physics needed a Linear Combination Atomic Orbitals (LCAO) Density Functional Theory (DFT) framework. For dilute solution hydrostatic strain range -10% +10%, energies bond lengths computed using EAM potentials are be poor agreement with plane-wave DFT results. We note that even equilibrium. LCAO basis sets used importance electron atoms, transfer electrons between Zr. The atoms explanation difference octahedral tetrahedral interstitial sites H, site having very similar hydrides. interatomic has smaller impact but maximum accuracy.