IMECH-IR  > 非线性力学国家重点实验室
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.
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2017-11-01
Volume139Pages:266-272
ISSN0927-0256
AbstractThe 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.
KeywordMolecular Dynamics Energy Minimization Dislocation Evolution Computational Efficiency
DOI10.1016/j.commatsci.2017.07.044
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000411749000032
WOS KeywordSTATISTICAL THERMODYNAMICS ; DYNAMICS SIMULATION ; FINITE-TEMPERATURE ; INDENTATION ; MECHANICS ; SIZE ; MINIMIZATION ; DEFORMATION ; PLASTICITY ; CONTINUUM
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China(11672298 ; Chinese Academy of Sciences(XDB22040501) ; 11432014 ; 11372316)
DepartmentLNM材料的分子/细观统计力学行为
Classification二类
Ranking1
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/70077
Collection非线性力学国家重点实验室
Corresponding AuthorXiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
Recommended Citation
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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