Potentials: AlMnPd

Summary table

Potential name	Al-Mn-Pd
Format	analytic
Interaction	eam
Elements	Al, Mn, Pd
Reference	http://dx.doi.org/10.1103/PhysRevB.85.054201
Fitted for	Quasicrystal approximants

Details

This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. It was especially trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements.

This allows for very accurate calculations of the formation enthalpy of different phases. This potential has been used for structure optimization in http://dx.doi.org/10.1103/PhysRevB.84.184203.

Reference

D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin
Embedded atom method potentials for Al-Pd-Mn phases
Phys. Rev. B 85 (5), 054201 (2012).
Abstract

Download

potfit: almnpd.potfit.pot

IMD format: almnpd.imd.tar.bz2

Other formats: http://www.ctcms.nist.gov/potentials/Al-Mn-Pd.html