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

A Vattre and N Abdolrahim and SS Navale and MJ Demkowicz, EXTREME MECHANICS LETTERS, 28, 50-57 (2019).

DOI: 10.1016/j.eml.2019.02.003

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. (C) 2019 Elsevier Ltd. All rights reserved.

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