Molecular dynamics study of the growth of crystalline ZrO2

摘要: Abstract Thin films of ZrO2 are high interest due to a wide range useful technological properties. Previously, the plasma-assisted preparation has been described in terms extrinsic process parameters such as total pressure, oxygen partial pressure or discharge power. In this paper growth is studied by atom-by-atom molecular dynamics simulations, focused on intrinsic energy and distribution function arriving atoms. The results show how do film densification, crystal nucleation uninterrupted depend not only delivered into growing (i) per fast atom (ion) (ii) any atom, but especially (iii) fraction atoms particle flux (iv) mass (Zr O). parallel, there clear effect temperature nucleation, contrary very weak growth. facilitate defining new synthesis pathways for ZrO2, constitute phenomena which may be relevant other coating materials (isostructural HfO2 at first place) well.