Self-diffusion in the intermetallic compounds NiAl and Ni3Al: An embedded atom method study

The self-diffusion in NiAl and Ni3Al are investigated by the molecular dynamics (MD) with an analytical embedded atom method (EAM) model which is fitted by the basic physical properties of pure constituents nickel (Ni) and aluminum (Al), and the characteristic properties of NiAl and Ni3Al, including the equilibrium lattice constant, the elastic constants, the cohesive energy, and the effective defect formation energies, are calculated. Furthermore, in NiAl and Ni3Al, the activation energy and migration energy of Ni atom and Al atom are also calculated, respectively. The present calculations are in agreement with the experimental value and the theoretical results obtained from other authors.