Tersoff-style three-body potential for the W-C-Co system developed by Petisme, Gren, and Wahnstrom (2015) v000

An analytical bond-order potential for the W-C-Co system fitted for the purpose of modeling grain boundary slinding in WC–Co based cemented carbides at high temperature. The W-C interaction is from [2], which in turn took the C-C interaction from [3]. The W potential provides a good description of the coordination dependence of structural parameters and cohesive energies. Thermal, point defects as well as surface properties are reasonably described. The structural and elastic properties obtained with the WC potential compare well with experiment and density functional theory calculations. It also yields reasonable agreement with the available reference data for thermal and point-defects properties. It has been, furthermore, shown to be capable of reproducing energies and relaxation of several unreconstructed surfaces. The remaining interactions involving Co were fitted using force-matching to describe WC/Co interfaces and configurations with dissolved W and C in Co. The experimental melting point of Co is also well described.