potfit wiki

This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong.

~~NOTOC~~
====== Potentials: BaSi ======
----
===  Summary table  ===

^ Potential name ^ Ba-Si ^
| Format | [[models:analytic|analytic]] |
| Interaction | [[interactions: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).\\
[[http://dx.doi.org/10.1103/PhysRevB.89.214306|Abstract]]

=====  Download  =====

//potfit//: {{:potentials:basi:si.potfit.pot}} {{:potentials:basi:basi.potfit.pot}}

IMD format: {{:potentials:basi:si.imd.tar.xz}} {{:potentials:basi:basi.imd.tar.xz}}

LAMMPS format: {{:potentials:basi:si.lammps.pot}}