Study of bond strength and electronic properties at the 6H-SiC/Al interface: Based on first-principles calculations

Abstract

As the medium between the reinforcement and the matrix, the interface plays a critical role in the mechanical properties of silicon carbide particle reinforced aluminum matrix composites. This study used first-principles calculation methods to systematically analyze 14 different 6H-SiC/Al low-index interfaces, including atomic configuration, interface bonding strength, and electronic structure and bonding principles between interfaces. The adhesion work calculations reveal that the C-top-SiC(0001)/Al (111) and SiC(0001)/Al (100) interfaces have larger adhesion work values, specifically 5.09 J/m² and 5.021 J/m², respectively. Additionally, the rigid tensile testing confirms that the tensile stress values at the interfaces of C-top-SiC(0001)/Al (111) and SiC(0001)/Al (100) are higher, measuring 36.4 GPa and 32.5 GPa, respectively. The above results show that the interface bonding strength of these two configurations is the highest, the most stable, and most likely to appear in the 6H-SiC/Al interface configuration. The results of the analysis on charge density difference and partial density of states indicate that the interfaces of C-top-SiC (0001)/Al (111) and SiC (0001)/Al (100) are primarily composed of strong ionic and covalent bonds.