| 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 |
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.
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
potfit: almnpd.potfit.pot
IMD format: almnpd.imd.tar.bz2
Other formats: http://www.ctcms.nist.gov/potentials/Al-Mn-Pd.html