材料期刊网

The electronic structure and adhesion of Al/TiC(001) interface are examined by density functional theory. Our results show the preferred configuration is the Al atom above the ceramic's metalloid atom. The calculated adhesion explains the conflicting experimental results of the Wad from the aspect of the establishing different chemical equilibrium bonds at the different temperatures. By applying several analysis methods we have thoroughly characterized the interfacial electronic structure. For the Ti-site the interfacial Al and Ti atoms form the metal/covalent bond, while for the C-site the interfacial Al and C atoms form the polar covalent interaction. In addition, we examine the effects of Mg and Si alloying elements at the interface, and find that Mg greatly deteriorates the interface and Si slightly improves the interface. The cleavage may take place preferentially at the interface with the help of interface strain energy, especially with the addition of Mg. This is in good agreement with the experimental result. (C) 2003 Elsevier B.V. All rights reserved.