IMECH-IR  > 非线性力学国家重点实验室
Accelerated Molecular Statics Based on Atomic Inertia Effect
Shuang F(双飞)1,2; Xiao P(肖攀)1; Bai YL(白以龙)1; Ke FJ(柯孚久)3
Source PublicationCOMMUNICATIONS IN COMPUTATIONAL PHYSICS
2020-09-01
Volume28Issue:3Pages:1019-1037
ISSN1815-2406
Abstract

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.

KeywordMolecular statics energy minimization local optimization efficiency improvement
DOI10.4208/cicp.OA-2019-0157
Indexed BySCI
Language英语
WOS IDWOS:000553297100006
WOS KeywordDISLOCATION NUCLEATION ; PLASTICITY
WOS Research AreaPhysics
WOS SubjectPhysics, Mathematical
Funding ProjectNational 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]
Funding OrganizationNational Key RD Program of China ; National Natural Science Foundation of China ; Strategic Priority Research Program (B) of the Chinese Academy of Sciences
Classification一类
Ranking1
ContributorXiao P(肖攀)
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/84828
Collection非线性力学国家重点实验室
Affiliation1.Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China;
2.Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32611 USA;
3.Beihang Univ, Sch Phys & Nucl Energy Engn, Beijing 100191, Peoples R China
Recommended Citation
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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