AB-INITIO CALCULATIONS OF THE BETA-SIC(001) AL INTERFACE/

The beta-SiC/Al interface has been studied using the ab initio pseudop otential method, the conjugate-gradient technique proposed by Bylander , Kleinman, and Lee [Phys. Rev. B 42, 1394 (1990)], and Troullier-Mart ins soft pseudopotentials [Phys. Rev. B 43, 8861 (1991)]. Ionic and el ectronic structures at the interface, local density of states, Schottk y-barrier heights, and bond adhesion between the two materials were de termined for both the silicon-terminated and carbon-terminated interfa ces. Results show a distinct difference between the Al-Si and the Al-C interactions effecting all aspects of the chemical bond, as well as b ond adhesion. However, bond adhesion for both the Si-terminated and C- terminated interfaces is substantially greater than for nonreactive in terfaces such as MgO/Al.