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How to identify dislocations in molecular dynamics simulations?

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Abstract

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.

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Authors and Affiliations

  1. State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing, 100190, China

    Duo Li & YaPu Zhao

  2. Department of Modern Mechanics, University of Science and Technology of China, Hefei, 230027, China

    FengChao Wang

  3. Institute of Solid Mechanics, Beihang University, Beijing, 100191, China

    ZhenYu Yang

Authors
  1. Duo Li
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  2. FengChao Wang
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  3. ZhenYu Yang
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  4. YaPu Zhao
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Correspondence to YaPu Zhao.

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Contributed by ZHAO YaPu (Associate Editor)

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Li, D., Wang, F., Yang, Z. et al. How to identify dislocations in molecular dynamics simulations?. Sci. China Phys. Mech. Astron. 57, 2177–2187 (2014). https://doi.org/10.1007/s11433-014-5617-8

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