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.
@article{arxiv.0802.2926,
title = {Empirical oscillating potentials for alloys from ab-initio fits},
author = {M. Mihalkovič and C. L. Henley and M. Widom and P. Ganesh},
journal= {arXiv preprint arXiv:0802.2926},
year = {2013}
}