First principles phase diagram calculation for the 2D TMD system WS₂−WTe₂

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system (1−X)·WS₂−(X)·WTe₂. To obtain a converged phase diagram, a series of cluster expansion calculations were performed with increasing numbers of structural energies, (N...