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2017 Elsevier B.V. We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of enumerated solutions is exhaustive in the sense that AIDA accounts for all independent combinations of symmetry operations of the neighboring crystals and it scans over combinations of Burgers vectors drawn from a predefined set of admissible vectors for each crystal. This tool may be used to deduce the range of dislocation-based representations of an interface given its crystallographic character and a predefined set of admissible Burgers vectors. It may also be used in conjunction with electron microscopy or atomistic modeling for the identification and analysis of interface defect structures.
Computational Materials Science
author list (cited authors)
Sangghaleh, A., & Demkowicz, M. J.