potentials:bage
Differences
This shows you the differences between two versions of the page.
Next revision | Previous revisionLast revisionBoth sides next revision | ||
potentials:bage [2020/09/27 11:38] – created daniel | potentials:bage [2020/09/27 12:01] – daniel | ||
---|---|---|---|
Line 1: | Line 1: | ||
~~NOTOC~~ | ~~NOTOC~~ | ||
- | ====== Potentials: | + | ====== Potentials: |
---- | ---- | ||
=== Summary table === | === Summary table === | ||
- | ^ Potential name ^ Al-Mn-Pd ^ | + | ^ Potential name ^ Ba-Ge ^ |
| Format | [[models: | | Format | [[models: | ||
- | | Interaction | [[interactions: | + | | Interaction | [[interactions: |
- | | Elements | Al, Mn, Pd | | + | | Elements | Ba, Ge | |
- | | Reference | [[http:// | + | | Reference | [[http:// |
- | | Fitted for | Quasicrystal approximants | + | | Fitted for | Thermal conductivity of type I clathrate systems |
===== Details | ===== Details | ||
- | This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. It was especially | + | This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. |
- | trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements. | + | It was especially trained with the $\xi$ and $\xi'$ 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 | + | This allows for very accurate calculations of the formation enthalpy of different phases. |
- | been used for structure optimization in http:// | + | This potential has been used for structure optimization in |
+ | http:// | ||
=== Reference | === Reference | ||
- | D. Schopf, | + | D. Schopf, |
- | **Embedded atom method | + | **Effective |
- | Phys. Rev. B **85** (5), 054201 | + | Phys. Rev. B **89** (21), 214306 |
- | [[http:// | + | [[http:// |
===== Download | ===== Download | ||
- | //potfit//: {{:almnpd.potfit.pot}} | + | //potfit//: {{:potentials: |
- | IMD format: {{:almnpd.imd.tar.bz2}} | + | IMD format: {{:potentials: |
- | Other formats: http:// | ||
potentials/bage.txt · Last modified: 2020/09/28 17:14 by daniel