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 stacking fault formation was quantitatively evaluated. Calculation of stacking fault energies indicated that extrinsic stacking faults were stable. The extrinsic stacking faults containing double and triple SiC layers were found to be slightly more stable than the single-layer extrinsic stacking faults; which supported experimental observations. Neglecting the effect of local strain induced by doping, nitrogen doping around a stacking fault obviously increased stacking-fault formation energy, while stacking faults seemed to be easily formed in Si-rich models. Effect of tensile or compressive stress on stacking fault 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 stacking faults.

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