Stacking fault energy of C-alloyed steels: The effect of magnetism.

First-principles calculations have been performed to study the effect of C on the stacking fault energy (SFE) of paramagnetic γ -Fe and Fe Cr Ni austenitic steel. In these systems, the local magnetic structure is very sensitive to the volume in both fcc and hcp structures, which emphasizes the importance of the magnetovolume coupling effect on the SFE. The presence of C atom suppresses the local magnetic moments of Fe atoms in the first coordination shell of C. Compared to the hypothetical nonmagnetic case, paramagnetism significantly reduces the effect of C on the SFE. In the scenario of C being depleted from the stacking fault structure or twin boundaries, e.g. , due to elevated temperature, where the chemical effect of C is dissipated, we calculate the C-induced volume expansion effect on the SFE. The volume induced change in the SFE corresponds to more than ∼ 50% of the total C effect on the SFE obtained assuming uniform C distribution. [ABSTRACT FROM AUTHOR]