Assessment of atomistic coarse-graining methods

被引：50
作者：
Chen, Youping [1 ]
Zimmerman, Jonathan [2 ]
Krivtsov, Anton [3 ]
McDowell, David L. [4 ,5 ]
机构：
[1] Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32611 USA
[2] Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94551 USA
[3] St Petersburg State Polytech Univ, Dept Theoret Mech, St Petersburg 199178, Russia
[4] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA
[5] Georgia Inst Technol, GW Woodruff Sch Mech Engn, Atlanta, GA 30332 USA
来源：
INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE | 2011年 / 49卷 / 12期
基金：
美国国家科学基金会; 美国能源部;
关键词：
Atomistic model; Coarse-graining; Statistical mechanics; Lattice dynamics; CONNECTING MOLECULAR-DYNAMICS; STATISTICAL-MECHANICS; MICROMORPHIC THEORY; BALANCE LAWS; SIMULATION; VIEWPOINT; TRANSPORT;
D O I：
10.1016/j.ijengsci.2011.03.018
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This paper reviews classical theories of coarse-graining and gives a short introduction to representative coarse-grained atomistic models that were developed based on structure reduction, an assumption of homogenous deformation, and field representation. The applicability and limitations of these coarse-grained models are analyzed on the basis of their theoretical frameworks as well as the coarse-graining methods they employ. (C) 2011 Elsevier Ltd. All rights reserved.
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收藏
页码：1337 / 1349
页数：13
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