potentials:bage
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| potentials:bage [2020/09/27 11:38] – created daniel | potentials:bage [2020/09/28 17:14] (current) – daniel | ||
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| ~~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 | + | These potentials have been fitted for simulations of dynamic properties |
| - | trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements. | + | the Ge as well as the BaGe clathrate systems. |
| - | This allows for very accurate calculations of the formation enthalpy of different phases. This potential | + | Their thermal conductivity |
| - | been used for structure optimization | + | |
| === 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: | + | |
| - | + | ||
| - | Other formats: http:// | + | |
| + | IMD format: {{: | ||
potentials/bage.1601199528.txt.gz · Last modified: 2020/09/27 11:38 by daniel