Ab initio density functional theory calculations were used to investigate the fundamental mechanical properties of stacking faults in cubic SiC; including the effect of stress and doping atoms (substitution of C by N or Si). Stress and strain induced by SF formation was quantitatively evaluated. Calculation of SF energies indicates that extrinsic SFs were stable. The extrinsic SFs containing double and triple SiC layers were found to be slightly more stable than the single-layer extrinsic SF, which supports experimental observations. Neglecting the effect of local strain induced by doping, nitrogen doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich models. Effect of tensile or compressive stress on SF energies was found to be very small, suggesting stress condition (large compression) induced by substitution of C atoms by Si should not substantially change the formability of SFs.

Ab initio Density Functional Theory Calculation of Stacking Fault Energy and Stress in 3C-SiC. Y.Umeno, K.Yagi, H.Nagasawa: Physica Status Solidi B, 2012, 249[6], 1229–34