The molecular dynamics method was used to provide fundamental insights into surface segregation, bulk diffusion and alloying reaction phenomena in equi-atomic Ni-Al systems. This knowledge was expected to serve as a guide for the search and development of economic routes for controlling the microstructure and properties of NiAl. An overview was given of molecular dynamics simulation use in this area, together with other theoretical calculations and experimental measurements.

Molecular Dynamics Simulation of Surface Segregation, Diffusion and Reaction Phenomena in Equiatomic Ni-Al Systems. Evteev, A.V., Levchenko, E.V., Belova, I.V., Murch, G.E.: Physics of Metals and Metallography, 2012, 113[13], 1202-43