Theoretical and experimental study of the mechanism for preparation of SiC nanowires by carbothermal reduction

High-quality SiC nanowires (NWs) were prepared at 1550 °C by carbothermal reduction of silica with carbon black under normal atmospheric pressure without a metallic catalyst. Linear and chain-beaded SiC NWs were synthesized in graphite and BN crucibles, respectively. The mass of the SiC NWs obtained from the BN crucible was greater than that obtained from the graphite crucible under the same conditions. Thermodynamic analyses and first-principles molecular dynamics simulations were performed to investigate the formation mechanism of the SiC NWs. Thermodynamic analysis revealed that in the carbothermal reduction reaction zone, SiO2 and C reacted to produce SiC particles, SiO, and CO. Subsequently, SiO reacted with CO during condensation, leading to the growth of SiC NWs. The first-principles molecular dynamics simulations indicate that the BN substrate has a greater affinity for gas-phase molecules than the graphite substrate, thereby creating optimal reaction sites for the reaction of SiO and CO molecules. This study provides a valuable reference for understanding the microscopic formation mechanisms and the large-scale production of SiC NWs.