Detection of dislocation motion in atomistic simulations of nanocrystalline materials

Noya Dimanstein Firman, Eliyahu Zvi Engelberg*, Yinon Ashkenazy*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


A method for identifying dislocation motion in atomistic simulations is presented. While identifying static and moving dislocations within a single crystal or a combination of such is well established, the method described here is tailored to identify dislocation motion by correlating the displacements of individual atoms. This facilitates the identification of dislocation motion in complex structural arrangements, and allows the specific contribution to plastic deformation, due to dislocation motion, to be separated from that of other mechanisms. The method is applied to test cases in crystals and grain boundaries (GBs), in which irradiation-induced creep (IIC) was induced. It is shown that the method singles out the moving dislocations from among the dislocation forest at GBs, thus identifying the specific reactions driving the distortion at any given time. This enables the study of dislocation processes in the presence of realistic obstacles, and the study of the effects of microstructure on dislocation mobility. As an example of such a study, the method is applied to rule out intragranular slip, and to estimate the contribution of dislocation motion to strain, in a NC undergoing IIC.

Original languageAmerican English
Article number055003
JournalModelling and Simulation in Materials Science and Engineering
Issue number5
StatePublished - Jul 2024

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  • dislocations
  • graphs
  • molecular dynamics
  • nanocrystals


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