Examining oxidation in β-NiAl and β-NiAl+Hf alloys by stochastic cellular automata simulations

Abstract We present results from a stochastic cellular automata (CA) model developed and employed for examining the oxidation kinetics of NiAl and NiAl+Hf alloys. The rules of the CA model are grounded in diffusion probabilities and basic principles of alloy oxidation. Using this approach, we can model the oxide scale thickness and morphology, specific mass change and oxidation kinetics as well as an approximate estimate of the stress and strains in the oxide scale. Furthermore, we also incorporate Hf in the grain boundaries and observe the “reactive element effect”, where doping with Hf results in a drastic reduction in the oxidation kinetics concomitant with the formation of thin, planar oxide scales. Interestingly, although we find that grain boundaries result in rapid oxidation of the undoped NiAl, they result in a slower-growing oxide and a planar oxide/metal interface when doped with Hf.