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Efficiency and fidelity of molecular simulations relevant to dislocation evolutions
Shuang F(双飞); Xiao P(肖攀); Ke FJ(柯孚久); Bai YL(白以龙); Xiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
2017-11-01
发表期刊COMPUTATIONAL MATERIALS SCIENCE
卷号139页码:266-272
ISSN0927-0256
摘要The comparative simulations of dislocation evolution in nanoindentation are carried out in terms of both molecular dynamics (MD) and energy minimization (EM) methods, to explore what really govern the computational efficiency and fidelity in molecular simulations relevant to dislocation evolutions. It is found that although all simulations can present similar relationship between indentation force and depth, there still might be some significant differences in the simulated dislocation patterns and computational efficiency. Firstly, the EM simulations show more complicated dislocations. Secondly, the necessary computational effort of EM increases nonlinearly with indentation depth, compared to the linear dependence in MD simulations, namely EM shows higher efficiency than MD in shallow indentation, but vice versa in deeper ones. More importantly, it is revealed that the time consumption of the minimization iteration is strongly dependent on the moving of dislocation loops and increases greatly when dislocation loops move long distances. Whereas MD simulations of complicated dislocations patterns may need less time cost but present immature dislocation evolutions, since the relaxation steps in MD simulations are fixed beforehand, regardless of the dislocation loops moving to equilibrium state or not. (C) 2017 Elsevier B.V. All rights reserved.
关键词Molecular Dynamics Energy Minimization Dislocation Evolution Computational Efficiency
DOI10.1016/j.commatsci.2017.07.044
URL查看原文
收录类别SCI ; EI
语种英语
WOS记录号WOS:000411749000032
关键词[WOS]STATISTICAL THERMODYNAMICS ; DYNAMICS SIMULATION ; FINITE-TEMPERATURE ; INDENTATION ; MECHANICS ; SIZE ; MINIMIZATION ; DEFORMATION ; PLASTICITY ; CONTINUUM
WOS研究方向Materials Science
WOS类目Materials Science, Multidisciplinary
项目资助者National Natural Science Foundation of China(11672298 ; Chinese Academy of Sciences(XDB22040501) ; 11432014 ; 11372316)
课题组名称LNM材料的分子/细观统计力学行为
论文分区二类
力学所作者排名1
引用统计
文献类型期刊论文
条目标识符http://dspace.imech.ac.cn/handle/311007/70077
专题非线性力学国家重点实验室
通讯作者Xiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
推荐引用方式
GB/T 7714
Shuang F,Xiao P,Ke FJ,et al. Efficiency and fidelity of molecular simulations relevant to dislocation evolutions[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,139:266-272.
APA 双飞,肖攀,柯孚久,白以龙,&Xiao, P .(2017).Efficiency and fidelity of molecular simulations relevant to dislocation evolutions.COMPUTATIONAL MATERIALS SCIENCE,139,266-272.
MLA 双飞,et al."Efficiency and fidelity of molecular simulations relevant to dislocation evolutions".COMPUTATIONAL MATERIALS SCIENCE 139(2017):266-272.
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