First-principles study of adhesion strength and stability of the TiB2/TiC interface in composite materials

Abstract

The properties of a TiC(0 1 0) surface, a TiB2(0 1 1¯ 0) surface, and TiC(0 1 0)/TiB2(0 1 1¯ 0) interfaces were investigated by first-principles calculations. The work of adhesion (Wad), the interface energy (γint), and the electronic structure of the interfaces were determined. The results show that the C-BS1-B1, C-TS-B2, and Ti-BS1-B1 interfaces are the most stable interfaces. Among all models, the C-TS-B2 interface is most stable and exhibits the highest Wad value (4.77J/m2) and the lowest γint value (1.12J/m2). All three stable interfaces exhibit strong covalent bonding due to the interfacial C-sp and B-sp orbital hybridization; the stable interfaces investigated in this study are as stable as the TiC(1 1 1)/TiB2(0 0 0 1) interface reported in a previous study.