The formation energy of a single vacancy in Al, at various distances from an edge dislocation core was studied by using a new, hybrid ab initio classical potential method. Such an approach permitted the carrying out of large-scale atomistic simulations using a simple classical potential, such as the embedded atom method, while simultaneously using the more accurate ab initio approach (first-principles quantum mechanics) for critical embedded regions. The coupling was made via shared shells of atoms where the two atomistic modelling approaches were relaxed in an iterative self-consistent manner. The small critical region was relaxed by using all electron density functional theory and the much larger cell in which this was embedded was relaxed by using a minimization algorithm with embedded atom method potentials.

Vacancy Formation Energy Near an Edge Dislocation - a Hybrid Quantum-Classical Study. F.Tavazza, R.Wagner, A.M.Chaka, L.E.Levine: Materials Science and Engineering A, 2005, 400-401, 72-5