interactions:meam
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interactions:meam [2018/01/06 11:20] – ↷ Links adapted because of a move operation daniel | interactions:meam [2018/09/27 08:00] (current) – ↷ Links adapted because of a move operation 170.79.176.67 | ||
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~~NOTOC~~ | ~~NOTOC~~ | ||
====== MEAM Potentials ====== | ====== MEAM Potentials ====== | ||
- | ---- | ||
- | |||
- | <WRAP round important> | ||
- | // | ||
- | MEAM potentials are currently untested and should be used with great care. | ||
- | </ | ||
- | |||
---- | ---- | ||
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potential $\Phi_{ij}\left(r\right)$ and the 3-body radial function $f_{ij}\left(r\right)$ | potential $\Phi_{ij}\left(r\right)$ and the 3-body radial function $f_{ij}\left(r\right)$ | ||
both depend on the types $i$ and $j$ of both atoms involved. All potential functions are | both depend on the types $i$ and $j$ of both atoms involved. All potential functions are | ||
- | given in a single file, whose format is described [[:potential_files|here]]. | + | given in a single file, whose format is described [[potfiles:main|here]]. |
The Modified Embedded Atom Method (MEAM) was adapted for use in //potfit// by Jeremy Nicklas. | The Modified Embedded Atom Method (MEAM) was adapted for use in //potfit// by Jeremy Nicklas. | ||
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$f_{00}, \ldots, f_{0N}, f_{11}, \ldots, f_{1N}, \ldots, f_{NN}$\\ | $f_{00}, \ldots, f_{0N}, f_{11}, \ldots, f_{1N}, \ldots, f_{NN}$\\ | ||
$g_0, \ldots, g_N$ | $g_0, \ldots, g_N$ | ||
+ | |||
+ | ===== Special remarks | ||
+ | |||
+ | Tabulated MEAM potentials require the embedding function $F_i$ to be defined at a density of $1.0$. | ||
+ | This is necessary to fix the gauge degrees of freedom. |
interactions/meam.1515234012.txt.gz · Last modified: 2018/01/06 11:20 by daniel