interactions:eam
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interactions:eam [2018/01/06 10:39] – ↷ Page moved from eam to interactions:eam daniel | interactions:eam [2018/11/22 17:19] (current) – [Embedded Atom Method (EAM) Potentials] slongbottom | ||
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- | The energy in potentials of the Embedded Atom type consitsts | + | The energy in potentials of the Embedded Atom type consists |
- | term specifyed | + | term specified |
- | and a cohesive term specifyed | + | and a cohesive term specified |
gets when it is " | gets when it is " | ||
local electron density, which in turn is constructed as a superposition of contributions from | local electron density, which in turn is constructed as a superposition of contributions from | ||
- | neighboring atoms. This electron transfer is specifyed | + | neighboring atoms. This electron transfer is specified |
The embedding function $F_i(n)$ depends on the type of the embedded atom, the transfer | The embedding function $F_i(n)$ depends on the type of the embedded atom, the transfer | ||
function $\rho_j(r)$ depends on the type $j$ of the donating atom, whereas the pair potential | function $\rho_j(r)$ depends on the type $j$ of the donating atom, whereas the pair potential | ||
$\Phi_{ij}(r)$ depends on the types $i$ and $j$ of both atoms involved. All potential | $\Phi_{ij}(r)$ depends 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]]. | + | functions are given in a single file, whose format is described [[potfiles: |
The Embedded Atom Method (EAM) for [[http:// | The Embedded Atom Method (EAM) for [[http:// | ||
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$\rho_0, \ldots, \rho_N,$\\ | $\rho_0, \ldots, \rho_N,$\\ | ||
$F_0, \ldots, F_N,$ | $F_0, \ldots, F_N,$ | ||
+ | |||
+ | ===== Special remarks | ||
+ | |||
+ | Tabulated EAM 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/eam.1515231549.txt.gz · Last modified: 2018/01/06 10:39 by daniel