  Self-diffusion parameters in stoichiometric B2-NiAl solid state crystals were
estimated by molecular statics/dynamics simulations with the study of required
simulation time to stabilise diffusivity results. An extrapolation procedure to
improve the diffusion simulation results was proposed. Calculations of volume
diffusivity for the B2 type NiAl in the 1224 K to 1699 K temperature range were
performed using the embedded atom model potential. The results obtained here
are in much better agreement with the experimental results than the theoretical
estimates obtained with other methods.
