Consequences of oscillatory potentials and angular forces in transition metals and their aluminides

摘要

The authors discuss two applications of recently developed potential-energy functions. The first application involves constant-volume type potentials for Al-rich transition-metal compounds and alloys. Using a combination of Green's function analysis and pseudopotential perturbation theory, a set of potentials suitable for atomistic simulations is derived. These are used to study the structural energetics of Al-Co and to analyze the origins of quasicrystallinity and complex phases in Al-Mn. The second type of applications treats the energetics of small atomic clusters using angular forces based on the (mu)(sub 4) methodology. Calculations using a d-band model fitted to W suggest that the lowest-energy state for a four-body W cluster is a rhombus, rather than the normally expected tetrahedron.