Empirical oscillating potentials for alloys fromab initiofits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system

By fitting to a database of ab initio forces and energies, we can extract pair potentials for alloys with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex intermetallic compounds. Furthermore, such potentials are combined with a method of discovering complex zero-temperature structures with hundreds of atoms per cell, given only the composition and the constraint of known lattice parameters, using molecular-dynamics quenches. We apply this approach to structure prediction in the Al-Cu-Sc quasicrystal-related system.