Slip in tungsten monocarbide: II. A first-principles study

Abstract

We use first-principles density functional theory calculations based on pseudopotentials and plane wave basis to determine structure and energetics of tungsten monocarbide (WC) crystal and its stacking faults on basal and prism planes. Our results clearly show that the trigonal structure is more stable than the hexagonal one. We find that the unstable stacking fault energy on the prism plane is more than two times smaller than that on the basal plane. We attempt to relate these results to the observed slip systems in WC.