Structural selectivity in aluminium-transition-metal alloys

The authors present a theory of structural selectivity in aluminium-rich transition-metal alloys based on an embedded-atom approximation to density functional theory. With this method, which is fast and flexible enough to permit study of complex crystal structures, they discover that electron density requirements largely determine the local arrangement of Al atoms around a central transition metal atom. This fact, in turn, permits them to explain a number of observed crystallographic trends in these systems including the appearance of metastable icosahedral phases which exhibit five-fold diffraction patterns.