First-principles calculations on wetting interface between Ag-Cu-Ti filler metal and SiC ceramic: Ag (111)/SiC (111) interface and Ag (111)/TiC (111) interface

摘要

Interfacial properties of Ag (1 1 1)/SiC (1 1 1) interface and Ag (1 1 1)/TiC (1 1 1) interface were researched by first-principles calculations to investigate the reason that Ag-Cu-Ti filler metal shows the superior reactive wettability on SiC ceramic. The calculated results show that, 7 atom-layers Ag (1 1 1) surface, 11 atom-layer SiC (1 1 1) surface and 9 atom-layer TiC (1 1 1) surface can represent the Ag bulk, SiC bulk and TiC bulk, effectively. Ag (1 1 1)/SiC (1 1 1) interface and Ag (1 1 1)/TiC (1 1 1) interface with C-terminated structure and TL stacking sequence show the highest interfacial stability. Chemical bonds at Ag (1 1 1)/SiC (1 1 1) interface and Ag (1 1 1)/TiC (1 1 1) interface are mainly formed by the interaction between 1st layer C atoms in SiC (or TiC) slab and 1st layer Ag atoms in Ag slab. Interfacial energy of Ag (1 1 1)/SiC (1 1 1) interface is much larger than that of Ag (1 1 1)/TiC (1 1 1) interface, which indicates that the formed TiC reaction layer between Ag-Cu-Ti filler metal and SiC ceramic indeed plays the positive role on improving the wettability of Ag-Cu-Ti filler metal on SiC ceramic.