Molecular Dynamics (MD) simulations of 100 eV Ar ion bombardment of (1 0 0) Ni and Al crystals, of bilayer crystals consisting of an Al (or Ni) layer on a (1 0 0) Ni (or Al) substrate, as well as pseudo-isotope bilayer crystals have been performed at 0 K using tight-binding potentials. For these systems sputtering yields, energy deposition with depth, atomic relocations, production of ad-atoms, depth distributions of vacancies and interstitials per ion impact were studied for times up to 7 ps. We observed that both the mean square displacement of atoms and defect production (vacancies, interstitials and ad-atoms) are larger in pure Al than in pure Ni. In addition, we observed for the bilayer systems Al/Ni and Ni/Al a high number of the near surface atomic relocations; especially ion bombardment induced exchange processes between atoms of the 1st (Al or Ni) and of the 2nd (substrate) layer. Potential energy calculations indicate that such relocations between the 1st and the 2nd layer are in both bilayer crystals energetically favourable. Both Al/Ni and Ni/Al bilayers show considerable higher production of ad-atoms as the pure Al and Ni targets. Typically ad-atoms are from the first layer, but in the Ni/Al bilayer system we found a substantial amount of Al ad-atoms from the 2nd layer (first Al layer). They contribute more to the ad-atom number than 1st layer Ni atoms. The mean square displacement of atoms in Al/Ni and Ni/Al crystals increases considerably during the thermal stages of the cascade evolution while it is almost constant in the case of the pure Al and Ni. Finally we observed that the maximum kinetic energies of atoms in the cascade volume after 4 ps are lower in the Ni and Al/Ni crystals than in Al and Ni/Al crystals, reflecting the lower cohesive energy of Al as compared to Ni. Calculations with pseudo-isotope bilayer crystals were performed to elucidate the influence of mass or potential on the observed effects.
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