γ-M₂₃C₆ carbide often forms at grain boundaries in creep-resistant steels and plays a crucial role in creep resistance by blocking microstructural changes at elevated temperatures. Given that the dislocations and stacking faults (SFs) in carbides may affect their stability, the observation of SF formation in γ-M₂₃C₆ using atomic-scale microscopy has implications for Cr-rich creep-resistant steels. Our analysis of SF energies (SFEs) derived from density functional theory calculations reveals that the SFEs are high, which suggests that the SF is not induced by external shear stress deformation but by lattice misfit between conjoined subgrains nucleated from the same austenite grain.

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The effect of mixed partial occupation of metal sites on the phase stability of the γ-Cr23-x Fe x C6 (x = 0-3) carbides is explored as function of composition and temperature. Ab initio calculations combined with statistical thermodynamics approaches reveal that the site occupation of the carbides may be incorrectly predicted when only the commonly used approach of full sublattice occupation is considered. We found that the γ-M23C6 structure can be understood as a familiar sodium chloride structure with positively charged rhombic dodecahedron (M(4a) M12 (48h)) and negatively charged cubo-octahedron (M8 (32f) C6 (24e)) super-ion clusters, together with interstitial metal atoms at the 8c sites. The stability of the partially occupied phase can be easily rationalized on the basis of a super-ion analysis of the carbide phase. This new understanding of γ-M23C6 carbides may facilitate further development of high-chromium heat-resistant steels.@en