potentials:basi
Potentials: BaSi
Summary table
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 |
Details
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.
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
Download
potfit: si.potfit.pot basi.potfit.pot
IMD format: si.imd.tar.xz basi.imd.tar.xz
LAMMPS format: si.lammps.pot
potentials/basi.txt · Last modified: 2020/10/08 17:48 by daniel