Differences

This shows you the differences between two versions of the page.

--- potentials:basi [2020/09/27 11:39] – created daniel
+++ potentials:basi [2020/10/08 17:48] (current) – daniel
@@ Line 1: / Line 1: @@
 ~~NOTOC~~
-====== Potentials: AlMnPd ======
+====== Potentials: BaSi ======
 ----
 ===  Summary table  ===
-^ Potential name ^ Al-Mn-Pd ^
+^ Potential name ^ Ba-Si ^
 | Format | [[models:analytic|analytic]] |
-| Interaction | [[interactions:eam]] |
+| Interaction | [[interactions:adp]] |
-| Elements | Al, Mn, Pd |
+| Elements | Ba, Si |
-| Reference | [[http://dx.doi.org/10.1103/PhysRevB.85.054201]] |
+| Reference | [[http://dx.doi.org/10.1103/PhysRevB.89.214306]] |
-| Fitted for | Quasicrystal approximants |
+| 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
+These potentials have been fitted for simulations of dynamic properties of
-trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements.
+the Si as well as the BaSi clathrate systems.
-This allows for very accurate calculations of the formation enthalpy of different phases. This potential has
+Their thermal conductivity has been calculated in http://dx.doi.org/10.1103/PhysRevB.89.214306.
-been used for structure optimization in http://dx.doi.org/10.1103/PhysRevB.84.184203.
 ===  Reference  ===
-D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin\\
+D. Schopf, H. Euchner, and H.-R. Trebin\\
-**Embedded atom method potentials for Al-Pd-Mn phases**\\
+**Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems**\\
-Phys. Rev. B **85** (5), 054201 (2012).\\
+Phys. Rev. B **89** (21), 214306 (2014).\\
-[[http://dx.doi.org/10.1103/PhysRevB.85.054201|Abstract]]
+[[http://dx.doi.org/10.1103/PhysRevB.89.214306|Abstract]]
 =====  Download  =====
-//potfit//: {{:almnpd.potfit.pot}}
+//potfit//: {{:potentials:basi:si.potfit.pot}} {{:potentials:basi:basi.potfit.pot}}
-IMD format: {{:almnpd.imd.tar.bz2}}
-Other formats: http://www.ctcms.nist.gov/potentials/Al-Mn-Pd.html
+IMD format: {{:potentials:basi:si.imd.tar.xz}} {{:potentials:basi:basi.imd.tar.xz}}
+LAMMPS format: {{:potentials:basi:si.lammps.pot}}