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 |
DOI | 10.4208/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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