MD study of C diffusion in WC/W interfaces observed in cemented carbides

Abstract WC/Co tool used in the turning of Ti-alloys are subject to rapid crater wear due to chemical processes at the tool chip interface in the form of dissolution/diffusion. It has been observed that a thin layer of bcc W forms on the outermost WC grains in contact with the Ti workpiece meaning that C has diffused away from the WC. The rates involved in this process are of interest for formulating a theory of how wear progresses during turning of Ti-alloys. In this work we investigate the rates involved in this diffusion process by means of classical MD simulations on 6 different WC/W interfaces, 3 with a basal WC surface and 3 with a prismatic WC surface, as a function of C depletion in the outermost WC layer. The results show that all interfaces are stable and that principally no diffusion events of C occur at temperatures below 1373 K for C depletion levels below 30 at.%. At 50 at.% depletion, C diffusion starts occurring regularly and at 70 at.% depletion and above the majority of the C atoms are diffusing except at the lowest temperatures. Additionally, any difference in diffusion rate observed between the basal and prismatic interfaces in their pristine states have vanished at the point of 50 at.% depletion. This all points to a process which is initially slow for each layer of the WC but which increases in speed substantially as C atoms are removed.