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タイトル: Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region
著者: Shimokawa, Tomotsugu link image link image
Mortensen, J.J.
Schiøtz, J.
Jacobsen, K.W.
下川, 智嗣
発行日: 2004年 6月15日
出版社(者): American Physical Society
引用: Physical Review B - Condensed Matter and Materials Physics 69 (21), art. no. 214104, pp. 214104-1-214104-10
雑誌名: Physical Review B - Condensed Matter and Materials Physics
ISSN: 1098-0121
巻: 69
号: 21
開始ページ: 214104-1
終了ページ: 214104-10
抄録: The quasicontinuum method is a way of reducing the number of degrees of freedom in an atomistic simulation by removing the majority of the atoms in regions of slowly varying strain fields. Due to the different ways the energy of the atoms is calculated in the coarse-grained regions and the regions where all the atoms are present, unphysical forces called "ghost forces" arise at the interfaces. Corrections may be used to almost remove the ghost forces, but the correction forces are nonconservative, ruining energy conservation in dynamic simulations. We show that it is possible to formulate the quasicontinuum method without these problems by introducing a buffer layer between the two regions of space. The method is applicable to short-ranged potentials in the face-centered cubic, body-centered cubic, and hexagonal close-packed crystal structures。
その他の番号: 214104
URI: http://hdl.handle.net/2297/3510
関連URI: http://dx.doi.org/10.1103/PhysRevB.69.214104
資料種別: Journal Article
版表示: publisher

このアイテムを引用あるいはリンクする場合は次の識別子を使用してください。 http://hdl.handle.net/2297/3510



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