A ReaxFF potential for Al - ZnO systems

Abstract A reactive field force (ReaxFF) potential has been created in order to model the structural effects of low percentage dopant aluminium a zinc oxide system. The potential’s parameters were fitted configurations computed with Density Functional Theory (DFT): cohesive energies, binding energies and forces all considered for bulk crystals, surface structures ZnAl alloys. As first application model, energetic deposition (0.1 - 40 eV) an atom onto polar ZnO (000 ̄1) is considered. For Al attaches two preferred sites on but as energy increases above ≈ 15 eV subplantation at near normal incidence, high diffusion barriers between stable sites. At these reflection occurs incident angles 55◦.