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How to identify dislocations in molecular dynamics simulations?
Li D; Wang FC; Yang ZY; Zhao YP(赵亚溥); Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China.
Source PublicationSCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
2014
Volume57Issue:12Pages:2177-2187
ISSN1674-7348
AbstractDislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics (MD) simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their investigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.
KeywordDislocations Defects Md Simulation Structural Characterization Hydraulic Fracturing (Fracking)
Subject AreaPhysics
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000345148200001
Funding OrganizationThis work was supported by the National Natural Science Foundation of China (Grant Nos. 11372313, 11002011 and 11202213), the Key Research Program of the Chinese Academy of Sciences (Grant No. KJZD-EW-M01), the Instrument Developing Project of the Chinese Academy of Sciences (Grant No. Y2010031), the Fundamental Research Funds for the Central Universities and the Beijing Higher Education Young Elite Teacher Project. The corresponding author should like to record his particular gratitute to Prof. CHENG Che-Min, who raised this interesting question.
DepartmentLNM纳/微系统力学与物理力学
Classification二类/Q3
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/49434
Collection非线性力学国家重点实验室
Corresponding AuthorZhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China.
Recommended Citation
GB/T 7714
Li D,Wang FC,Yang ZY,et al. How to identify dislocations in molecular dynamics simulations?[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2014,57(12):2177-2187.
APA Li D,Wang FC,Yang ZY,Zhao YP,&Zhao, YP .(2014).How to identify dislocations in molecular dynamics simulations?.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,57(12),2177-2187.
MLA Li D,et al."How to identify dislocations in molecular dynamics simulations?".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 57.12(2014):2177-2187.
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