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Potentials: BaGe
Summary table
| Potential name | Ba-Ge |
|---|---|
| Format | analytic |
| Interaction | adp |
| Elements | Ba, Ge |
| Reference | http://dx.doi.org/10.1103/PhysRevB.89.214306 |
| Fitted for | Thermal conductivity of type I clathrate systems |
Details
This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. It was especially trained with the ξ and ξ′ 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.89.214306.
Reference
D. Schopf, H. Euchner, and H.-R. Trebin
Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
Phys. Rev. B 89 (21), 214306 (2014).
Abstract
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Other formats: http://www.ctcms.nist.gov/potentials/Al-Mn-Pd.html