The relaxed structure of intrinsic dislocation networks in semicoherent interfaces: predictions from anisotropic elasticity theory and comparison with atomistic simulations Academic Article uri icon


  • ¬© 2019 Elsevier Ltd We investigate the effect of nodal relaxation on the structure and energy of interfacial dislocation networks predicted by a dislocation-based simulation method. To assess the accuracy of these predictions, we compare them to corresponding atomistic simulations. Two types of interfaces are investigated: pure twist grain boundaries along {110}-type planes in niobium as well as heterophase interfaces between {111}-type planes in silver and {110}-type interfaces in vanadium. We find that dislocation core energies play a major role in the former, leading to significant discrepancies between the dislocation-based model and atomistic simulations. By contrast, core contributions do not appear to be significant in the latter, giving rise to excellent agreement between the atomistic and dislocation-based models.

author list (cited authors)

  • Vattr√©, A., Abdolrahim, N., Navale, S. S., & Demkowicz, M. J.

citation count

  • 1

publication date

  • April 2019