First-Principles Study of the Polar TiC/Ti Interface

Abstract

Abstract: The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital. The work of adhesion of C-terminated interface is nearly 9 J/m2 stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces.

Key words: First-principles, Metal/ceramic interface, Adhesion, Carbides

Limin LIU, Shaoqing WANG, Hengqiang YE. First-Principles Study of the Polar TiC/Ti Interface[J]. J Mater Sci Technol, 2003, 19(06): 540-544.

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