Calculation of electronic structure at bonding interface between vanadium and oxide ceramics for insulator coating applications

Fundamental understanding of metal and ceramics bonding will provide useful guideline to develop a robust coating material for fusion reactor application. We have studied the bonding interface using the model that had three layers of CaO slab adhered to both sides of three layers of V slabs by means of the electronic structure calculation. The simple interface model of vanadium and CaO facing each other at the (0 0 1) plane was employed. Total energy and adhesive energy were evaluated. We found that the relation of adhesive energy and separation distance of the interface is described well by the Rydberg function. The ideal strength of the interface was calculated to be 6.4 GPa. It is proposed that these methods could be applied to systematic development of robust coating materials for fusion applications. (C) 2004 Elsevier B.V. All rights reserved.