摘要
Dislocations 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.
Dislocations 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 crea- tion of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simula- tions 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 inves- tigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simula- tions 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.
基金
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
