Empirical oscillating potentials for alloys from ab-initio fits

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. As examples we show results for (crystal or quasicrystal) structure prediction and phonon spectrum for three systems: Fe–B, Al–Mg–Zn, and Al–Cu–Fe.