Stability of CrSi2 grown from the melt -: art. no. 012106

In a recent paper it was shown that density-functional calculations predicted that a putative C11(b) crystal structure of CrSi2 should be more stable than the observed C40 structure. This echoes the situation in SiC, where cubic stacking at the surface is favored over the stable bulk hexagonal structure. To investigate these similarities further, calculations have been done on stacking faults at the surface of CrSi2. These show that while the surface energy of C40 is lower than C11(b), this is not sufficient to account for its stability.