Modeling the effects of impurities on microstructure formation in nanocrystalline nickel thin films

The Atomic Kinetic Lattice Monte Carlo method was used to model the effects of a clustering impurity species on the deposition of nanocrystalline nickel films onto (001) copper. The deposition model was partly parameterized by physical inputs from atomistic calculations of copper-nickel alloys. The grain size and shape is shown to depend on the concentration of impurities in the deposited film. Low concentrations yield elongated columnar grains, while higher concentrations produce much smaller and more equiaxed grains. For more information, contact Corbett C. Battaile, Sandia National Laboratories, P.O. Box 5800, MS 1411, Albuquerque, NM 87111, USA; (505) 844-7039; fax (505) 844-9781; e-mail ccbatta@sandia.gov.