interactions:eam
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interactions:eam [2018/01/06 11:11] – ↷ Links adapted because of a move operation 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 Fi(n) depends on the type of the embedded atom, the transfer | The embedding function Fi(n) depends on the type of the embedded atom, the transfer | ||
function ρj(r) depends on the type j of the donating atom, whereas the pair potential | function ρj(r) depends on the type j of the donating atom, whereas the pair potential | ||
Φij(r) depends on the types i and j of both atoms involved. All potential | Φij(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:main|here]]. |
The Embedded Atom Method (EAM) for [[http:// | The Embedded Atom Method (EAM) for [[http:// | ||
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ρ0,…,ρN,\\ | ρ0,…,ρN,\\ | ||
F0,…,FN, | F0,…,FN, | ||
+ | |||
+ | ===== Special remarks | ||
+ | |||
+ | Tabulated EAM potentials require the embedding function Fi to be defined at a density of 1.0. | ||
+ | This is necessary to fix the gauge degrees of freedom. |
interactions/eam.1515233496.txt.gz · Last modified: 2018/01/06 11:11 by daniel