Accelerated Molecular Statics Based on Atomic Inertia Effect
Shuang F(双飞)1,2; Xiao P(肖攀)2; Bai YL(白以龙)2; Ke FJ(柯孚久)3
刊名COMMUNICATIONS IN COMPUTATIONAL PHYSICS
2020-09-01
卷号28期号:3页码:1019-1037
关键词Molecular statics energy minimization local optimization efficiency improvement
ISSN号1815-2406
DOI10.4208/cicp.OA-2019-0157
英文摘要

Molecular statics (MS) based on energy minimization serves as a useful simulation technique to study mechanical behaviors and structures at atomic level. The efficiency of MS, however, still remains a challenge due to the complexity of mathematical optimization in large dimensions. In this paper, the Inertia Accelerated Molecular Statics (IAMS) method is proposed to improve computational efficiency in MS simulations. The core idea of IAMS is to let atoms move to meta positions very close to their final equilibrium positions before minimization starts at a specific loading step. It is done by self-learning from historical movements (atomic inertia effect) without knowledge of external loadings. Examples with various configurations and loading conditions indicate that IAMS can effectively improve efficiency without loss of fidelity. In the simulation of three-point bending of nanopillar, IAMS shows efficiency improvement of up to 23 times in comparison with original MS. Particularly, the size-independent efficiency improvement makes IAMS more attractive for large-scale simulations. As a simple yet efficient method, IAMS also sheds light on improving the efficiency of other energy minimization-based methods.

分类号一类
资助项目National Key RD Program of China[2017YFB0202801] ; National Natural Science Foundation of China[11672298] ; National Natural Science Foundation of China[11432014] ; National Natural Science Foundation of China[11790292] ; Strategic Priority Research Program (B) of the Chinese Academy of Sciences[XDB22040501]
WOS关键词DISLOCATION NUCLEATION ; PLASTICITY
WOS研究方向Physics
语种英语
WOS记录号WOS:000553297100006
资助机构National Key RD Program of China ; National Natural Science Foundation of China ; Strategic Priority Research Program (B) of the Chinese Academy of Sciences
其他责任者Xiao P(肖攀)
内容类型期刊论文
源URL[http://dspace.imech.ac.cn/handle/311007/84827]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32611 USA;
2.Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China;
3.Beihang Univ, Sch Phys & Nucl Energy Engn, Beijing 100191, Peoples R China
推荐引用方式
GB/T 7714
Shuang F,Xiao P,Bai YL,et al. Accelerated Molecular Statics Based on Atomic Inertia Effect[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2020,28(3):1019-1037.
APA Shuang F,Xiao P,Bai YL,&Ke FJ.(2020).Accelerated Molecular Statics Based on Atomic Inertia Effect.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,28(3),1019-1037.
MLA Shuang F,et al."Accelerated Molecular Statics Based on Atomic Inertia Effect".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 28.3(2020):1019-1037.
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