Assessment of atomistic coarse-graining methods

被引：49

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：

美国能源部; 美国国家科学基金会;

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.

引用

页码：1337 / 1349

页数：13

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