Self-diffusion in Ni3Al was investigated using molecular dynamics with an analytical embedded atom method model which was fitted to the basic physical properties of pure constituents nickel and aluminum, 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, were calculated. Furthermore, in NiAl and Ni3Al, the activation energy and migration energy of Ni atom and Al atom were also calculated, respectively. The present calculations were in agreement with experimental values and theoretical results.

Self-Diffusion in the Intermetallic Compounds NiAl and Ni3Al: an Embedded Atom Method Study. Yu, S., Wang, C.Y., Yu, T., Cai, J.: Physica B, 2007, 396[1-2], 138-44