Empirical oscillating potentials for alloys from ab-initio fits

Details Empirical oscillating potentials for alloys from ab-initio fits Empirical oscillating potentials for alloys from ab-initio fits

2008-02-20

arxiv.org/abs/0802.2926v2

Physics

Condensed Matter

Materials Science

5 pages 3 figures 2 tables

Scientific paper

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.

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