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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


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).


potentials/alpdmn.txt · Last modified: 2018/09/17 18:24 by