Adhesion of TiC/Fe Cermet Interface with C Vacancy: A First-Principles Study

Abstract

This work focus on the effects of C vacancy on wetting of Fe to TiC/Fe at the cermet interfaces. We do the whole work using the first-principles density functional theories. The ideal work of adhesion of the pure interface is not big enough, comparing with the expeimental value. Our calculations suggest that the C vacancy at the interface is a very important factor for interface banding of TiC/Fe cermet composite. An adequate quantities of C vacancies at the interface can improve the wetting of TiC/Fe interfaces.