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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク Embedded atom model ： ウィキペディア英語版 Embedded atom model In computational chemistry and computational physics, the embedded atom model, embedded-atom method or EAM, is an approximation describing the energy between atoms, an interatomic potential. The energy is a function of a sum of functions of the separation between an atom and its neighbors. In the original model, by Murray Daw and Mike Baskes, the latter functions represent the electron density. EAM is related to the second moment approximation to tight binding theory, also known as the Finnis-Sinclair model. These models are particularly appropriate for metallic systems. Embedded-atom methods are widely used in molecular dynamics simulations. ==Model simulation== In a simulation, the potential energy of an atom, $i\backslash !$, is given by :$E\_i\; =\; F\_\backslash alpha\backslash left(\backslash sum\_\; \backslash rho\_\backslash beta\; (r\_)\; \backslash right)\; +\; \backslash frac\; \backslash sum\_\; \backslash phi\_(r\_)$, where $r\_\backslash !$ is the distance between atoms $i\backslash !$ and $j\backslash !$, $\backslash phi\_$ is a pair-wise potential function, $\backslash rho\_\backslash beta\backslash !$ is the contribution to the electron charge density from atom $j\backslash !$ of type $\backslash beta\backslash !$ at the location of atom $i\backslash !$, and $F\backslash !$ is an embedding function that represents the energy required to place atom $i\backslash !$ of type $\backslash alpha\backslash !$ into the electron cloud. Since the electron cloud density is a summation over many atoms, usually limited by a cutoff radius, the EAM potential is a multibody potential. For a single element system of atoms, three scalar functions must be specified: the embedding function, a pair-wise interaction, and an electron cloud contribution function. For a binary alloy, the EAM potential requires seven functions: three pair-wise interactions (A-A, A-B, B-B), two embedding functions, and two electron cloud contribution functions. Generally these functions are provided in a tabularized format and interpolated by cubic splines. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Embedded atom model」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.