First Principle Calculation of Electronic Structure and Stabilities of TiC/Mg Composites Interfaces

Abstract

The Millken charge of atom, charge density difference and electronic structures of TiC(111)/Mg(0001) with different stacking sequences were studied by the basis of the first-principles calculation method, and the Interfacial wettability and bond strength were evaluated by interfacial adhesion work. The results show that the C-CS(center site)-Mg interface, the CTS(top site)-Mg interface and Ti-CS-Mg interface is almost no change and the Ti-TS-Mg interface changes into a new Ti-CS-Mg interface after geometry optimization. Compared with the original Ti-CS-Mg interface, the new Ti-CS-Mg interface has a similar ideal work of adhesion and interfacial distance. And the C-CS-Mg interface is the most stable owing to it has the greatest ideal work of adhesion (7.221 J/m2) and the smallest interfacial distance (1.39 Å). The C-CS-Mg and C-TS-Mg interfaces have both covalent bonds and ionic bonds. However, the Ti-CS-Mg interface only has metallic bond.