| Potential name | Ba-Si |
|---|---|
| Format | analytic |
| Interaction | adp |
| Elements | Ba, Si |
| Reference | http://dx.doi.org/10.1103/PhysRevB.89.214306 |
| Fitted for | Thermal conductivity of type I clathrate systems |
These potentials have been fitted for simulations of dynamic properties of the Si as well as the BaSi clathrate systems.
Their thermal conductivity has been calculated in http://dx.doi.org/10.1103/PhysRevB.89.214306.
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
potfit: si.potfit.pot basi.potfit.pot
IMD format: si.imd.tar.xz basi.imd.tar.xz
LAMMPS format: si.lammps.pot