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Using a scalar parameter to trace dislocation evolution in atomistic modeling

Authors
Journal
Computational Materials Science
0927-0256
Publisher
Elsevier
Identifiers
DOI: 10.1016/j.commatsci.2014.08.052
Keywords
  • Dislocation
  • Nye Tensor
  • Atomistic Modeling
  • Simulation
  • Plastic Deformation

Abstract

Abstract A scalar γ-parameter is proposed from the Nye tensor. Its maximum value occurs along a dislocation line, either straight or curved, when the coordinate system is purposely chosen. This parameter can be easily obtained from the Nye tensor calculated at each atom in atomistic modeling. Using the γ-parameter, a fully automated approach is developed to determine core atoms and the Burgers vectors of dislocations simultaneously. The approach is validated by revealing the smallest dislocation loop and by tracing the whole formation process of complicated dislocation networks on the fly.

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