Fig. 4: Crystal structures of CMoW compounds on or near the convex hull, and formation enthalpies of recolorings of those structures.
From: Machine learned interatomic potentials for ternary carbides trained on the AFLOW database
Crystal structures of (a) parent phases: \(P\bar{6}m2\) WC (isostructural with MoC), b Imm2 Mo0.75W0.25C, c \(P\bar{6}m2\) Mo0.5W0.5C, d \(P\bar{6}m2\) Mo0.33W0.66C, e \(P\bar{6}m2\) Mo0.66W0.33C and f Cm Mo0.25W0.75C. Carbon atoms are colored black, tungsten atoms are blue and molybdenum atoms are green. Colored polyhedra are employed to emphasize the decoration of the structure by the two types of metal atoms. The c-axis is oriented perpendicular to the metal/carbon triangular nets. g The formation enthalpy, ΔH, in meV/atom for the reaction (1 − x)MoC + x(WC) → (Mo1−xWx)C as a function of MoC/WC composition. DFT values (black dots) are provided along with results obtained following relaxation with the robust potential (RR), prediction of the energetics of the RR structures with the accurate potential (AP–RR), and further relaxation of the RR structures with the accurate potential (AR–RR) given by blue, green and pink dots, respectively.
