Surface atomic structures, surface energies, and equilibrium crystal shape of molybdenum

Abstract

Using first-principles calculations, we calculated the atomic structures and surface energies of molybdenum surfaces in the (100), (110), (111), and (211) orientations. The equilibrium crystal shape of molybdenum is then found using the Wulff construction. We find that all four orientations appear on the Wulff plot and hence they are stable.