Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Materials and Nanostructures Studies Chapter 16

Molecular Dynamics Simulation on Characteristics of Nano-sized Nickel Aluminide Dispersoids in Aluminum Matrix

Authors: M. Namkung, S. Paik and R.A. Wincheski

Affilation: NASA Langley Research Center, United States

Pages: 419 - 418

Keywords: molecular dynamics, EAM potential, inter-metallic compounds, dispersoids

Molecular dynamics simulations were performed on the morphology of the interfaces between intermetallic nano-sized dispersoids of Ni3Al and NiAl, and a pure aluminum matrix. The lattice constants of dispersoids were initially set to be identical to that of pure aluminum. The results with the Ni3Al dispersoid demonstrate the presence of strong strain fields in the vicinity of coherent interface as the lattice constant of Ni3Al is smaller than that of pure aluminum. It is also seen that a noticeable degree of disorder is introduced in the aluminum matrix near the incoherent Ni3Al/Al interface. Hence, Ni3Al is expected to be an effective strengthener for the nanocomposite system of Ni3Al/Al. Having eight nearest neighbors, the atoms in NiAl are not as strongly bonded as in Ni3Al, where each atom is surrounded by twelve nearest neighbors, a NiAl dispersoid disintegrates by interacting with the matrix while attempting to decrease its lattice spacing during the simulation.

ISBN: 0-9708275-6-3
Pages: 504