Adhesion and friction behaviors of a γ-Fe/diamond heterogeneous contact interface: a density functional theory study

Abstract

Diamond tools play a vital role in precision machining. However, the adhesive wear restricts their application when Fe-based workpieces are cut by diamond tools. Thus, it is significant to theoretically explain the interface binding mechanism between the diamond and Fe alloy matrix. In this study, the adhesion and friction behaviors of a γ-Fe/diamond (denoted as Fe/C) heterogeneous contact interface were investigated employing density functional theory (DFT). The results show that the transfer of the Fe atom to C atom occurs when the interaction energy for a given configuration is larger than the separation energy of the corresponding Fe surface layers. The energy barriers of the Fe/C(100), (110) and (111) sliding interfaces along the minimum energy path are 1.45, 0.48 and 0.42 J m⁻², respectively, indicating that the Fe/C(111) interface is the easiest to slide. Furthermore, the friction potential barrier increases with an increase in the load (1–5 nN) according to the potential energy curves. Moreover, the friction coefficient of the Fe/C interface is larger than 0.2 and provides a theoretical minimum friction coefficient for the Fe/C sliding interface.