First-Principles Study of the Polar TiC/Ti Interface

材料科学技术（英文）, 2003, 19(6): 540-544.

^1, , ^2, , ^3,

1.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,Shenyang 110016, China

2.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,Shenyang 110016, China

3.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,Shenyang 110016, China

基金项目: 国家重点基础研究发展计划(973计划)(G2000067104)

First-Principles Study of the Polar TiC/Ti Interface

Keywords： First-principles

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.

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First-Principles Study of the Polar TiC/Ti Interface

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