Computation of the lattice Green function for a dislocation

Anne Marie Z. Tan, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review


Modeling isolated dislocations is challenging due to their long-ranged strain fields. Flexible boundary condition methods capture the correct long-range strain field of a defect by coupling the defect core to an infinite harmonic bulk through the lattice Green function (LGF). To improve the accuracy and efficiency of flexible boundary condition methods, we develop a numerical method to compute the LGF specifically for a dislocation geometry; in contrast to previous methods, where the LGF was computed for the perfect bulk as an approximation for the dislocation. Our approach directly accounts for the topology of a dislocation, and the errors in the LGF computation converge rapidly for edge dislocations in a simple cubic model system as well as in BCC Fe with an empirical potential. When used within the flexible boundary condition approach, the dislocation LGF relaxes dislocation core geometries in fewer iterations than when the perfect bulk LGF is used as an approximation for the dislocation, making a flexible boundary condition approach more efficient.

Original languageEnglish (US)
Article number023308
JournalPhysical Review E
Issue number2
StatePublished - Aug 11 2016

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics


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