Empirical oscillating potentials for alloys from ab-initio fits

TL;DR

This paper develops empirical oscillating potentials fitted to ab-initio data, enabling accurate predictions of alloy structures and phonon spectra, including complex intermetallics.

Contribution

It introduces a simple six-parameter analytic potential form with Friedel oscillations fitted to ab-initio data for alloys.

Findings

Accurate structure prediction for Fe--B, Al--Mg--Zn, and Al--Cu--Fe alloys.

Faithful phonon spectrum calculations for the studied systems.

Effective modeling of complex intermetallic compounds.

Abstract

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.