The overall aim of this work is to understand diffusion and distribution of interstitial and alloying additions in Ni3Al through the combination of ab initio calculations and experiments. The results obtained from the Vienna Ab Initio Simulation Package (VASP) were compared with the data from high temperature carburization and high temperature oxidation experiments. The samples were characterized using optical microscopy, scanning electron microscopy, focused ion beam microscopy, energy dispersive X-ray spectroscopy, and other techniques. Despite limitations of system size of the VASP, it is able to efficiently predict the diffusion behavior of interstitial elements in well-ordered materials. For materials with a more random structure, the VASP results are not as exact, but using the received data as a basis could contribute to a far more accurate simulation behavior.