Adhesion, bonding and electronic properties of Ti/Zr doped c-BN(100)/Cu (100) interfaces: A first-principles study

Brazed monolayer cubic boron nitride (c-BN) tools are considered as promising tools for machining ductile metal materials. The interface between c-BN and filler alloys determines the properties of the tools to some extent. This paper uses first-principles calculations to study the atomic structures, work of adhesion, electronic properties, and density of states of c-BN(100)/Cu(100) clean and doped interfaces where the doping atoms are Ti/Zr. In this paper, four types of models are considered and calculated. The calculations reveal that Ti doping and Zr doping both increase the work of adhesion of the c-BN(100)/Cu(100) interface and the highest increase rate is 109 % and 83.4 %, respectively. The work of adhesion of c-BN(100)/Cu(100) interface doped with Ti is much higher than that doped with Zr and the electronic properties and density of states also prove this point of view. To sum up, Ti and Zr are both effective active elements to improve the performance of the c-BN/Cu interface, but, by comparison, Ti has better wettability to c-BN than Zr which provides an interpretation of the reported experimental results through the view of the atomic structures, work of adhesion, electronic properties and density of states.