Molecular dynamics simulating the effects of Shockley-type stacking faults on the radiation displacement cascades in 4H-SiC

Abstract

Four-layer hexagonal silicon carbide (4H-SiC) is a promising material for high-temperature and radiation-rich environments due to its excellent thermal conductivity and radiation resistance. However, real 4H-SiC crystals often contain Shockley-type stacking faults (SSF), which can affect their radiation resistance. This study employed molecular dynamics (MD) simulation method to explore the effects of SSF on radiation displacement cascades in 4H-SiC. We conducted a comprehensive study of various SSF within the crystalline framework of 4H-SiC, and analyzed their stacking fault energy (SFE). We simulated the radiation displacement cascade in 4H-SiC with SSF and analyzed the effects of SSF on the distribution of radiation displacement defects. We simulated the radiation displacement cascade in 4H-SiC with SSF under different energies of primary knock-on atom (E_PKA) and temperatures (T) conditions, and analyzed the variation pattern of the number of radiation displacement defects and clusters. The results indicated that SSF limits defect distribution position. SSF has an effect on the defects and clusters of 4H-SiC in the displacement cascade, and SSF can affect the maximum working temperature of 4H-SiC.