Minimum energy structures of faceted, incoherent interfaces

K. Kang, J. Wang, S. J. Zheng, I. J. Beyerlein

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46 Citations (Scopus)


In this article, we describe a method for quantifying the dislocation distribution in incoherent faceted fcc/bcc interfaces, including details such as the facet length and crystallography and the location, Burgers vector, and line orientation of each interface dislocation. The method is applied to a variety of relaxed equilibrium interface structures obtained from atomistic simulations. The results show that minimum energy forms of faceted interfaces are achieved when the serrated interface planes of the natural lattice are optimally matched such that when joined and relaxed, extended facet faces can form with minimum density of interface dislocations. With a proposed dislocation-based model for the formation energy, we demonstrate that optimal matching corresponds to minimal self-energies of the interfacial dislocations and extended facets (terrace planes). Most importantly, the formation energy of faceted interfaces is found to have no correlation with the net Burgers vector of the interface, which further emphasizes the importance of characterizing the interfacial dislocation distribution.

Original languageEnglish
Article number073501
JournalJournal of Applied Physics
Issue number7
Publication statusPublished - 2012 Oct 1

Bibliographical note

Funding Information:
KWK, IJB, and SJZ would like to acknowledge the support by the Center for Materials at Irradiation and Mechanical Extremes , an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number 2008LANL1026. For the defect characterization method development, JW acknowledges support provided by the Los Alamos National Laboratory Directed Research and Development (LDRD) projects DR20110029 and ER20110573.

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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