Abstract
Systematic first principles calculations are performed to determine the interaction energies between solutes (Co, Cr, Nb, Ta) and stable stacking faults in γ'-Ni3Al. Our results show that there is no obvious driving force for segregation to already formed SISF, SESF, or twin boundaries, which is in contrast to direct experimental evidence for segregation as provided by high spatial resolution structure and chemical analysis using scanning transmission electron microscopy techniques. This apparent discrepancy provides evidence for possible formation mechanisms of these planar faults via metastable precursor structures that are found to be attractive for solutes. In addition, we study the underlying reasons for the segregation in terms of size and chemical mismatch and find that a favorable change in bonding environment, rather than the solute misfit volume, dominates the solute/fault interaction energy.
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