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First-principles study of the Mn, Al and C distribution and their effect on the stacking fault energies in austenite

We present ab-initio simulation of manganese, aluminum and carbon impurities in austenite and demonstrate their inhomogeneous distribution, which involves the repulsion of interstitial carbon atoms, the formation of bonded Mn-C pairs as well as a short range Al-ordering of D03-type. The mechanisms for the formation of stacking faults in Fe-Mn-Al-C are considered, and we find that the impurities have influence on the stacking fault energies only when located within a few interatomic layers near stacking fault. As a result, the stacking fault energy does not depend on the average concentration of impurities in matrix, but is highly sensitive to the concentration of the impurities in the vicinity of stacking fault defect. We predict that manganese shows a slight tendency for segregation near SF, while carbon prefers to be located far from the stacking fault region. Both aluminum and carbon impurities linearly increase the SFE, while the formation of Mn-C pairs and short range Al-ordering restrain the SFE growth. Short range order in Fe-Al-C alloys strongly affects the energy barrier for nucleation of dislocations and may lead to softening phenomenon.