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Calculation of Interfacial Dislocation Structures: Revisit to the O-lattice Theory

  • Symposium: Solid-State Interfaces II: Toward an Atomistic-Scale Understanding of Structure, Properties, and Behavior through Theory and Experiment
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Abstract

This article clarifies a geometric method for calculating interfacial dislocation structures, to provide virtually unique initial dislocation structures for further relaxation. Ambiguities in specifying the misfit deformation and Burgers vectors are effectively eliminated. The physical basis for the method is a hypothesized periodicity correspondence between the structure within a good matching site (GMS) cluster (GMSC) and the conserved structure between dislocations. It is proposed to attribute each interfacial dislocation with a couple of correlated Burgers vectors. A set of Burgers vectors from each real lattice is identified according to the translation symmetry in a GMSC. A GMSC principle is suggested to guide the formulation of the deformation matrix A. The O-lattice theory is applied to quantify the distribution of GMSCs at the O-elements and poor matching regions at the O-cell walls. Configuration of dislocations in a general semicoherent interface is determined according to the effective O-cell wall traces in the interface. The relationship between GMS/GMSC and coincidence-site-lattice/O-lattice is elucidated for describing secondary dislocations. Several controversial issues on dislocation descriptions are discussed, including the decomposition of a net Burgers vector content, the influence of reference lattice, and the relationship between secondary dislocations and atomic steps.

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Acknowledgments

The support is from the National Natural Science Foundation of China (Project No. 51171088) and from the National Basic Research Program of China (No. 2012CB619403). Figures in the article have been drawn with a program for calculating the O-lattice and O-cell structure for a general system mainly developed by Dr. X.P. Yang when he was a Ph.D. candidate in the author’s research group. This software is available upon request to either the author or Dr. Yang (yangxp@gmail.com). Valuable comments and helpful suggestions from Professor J.M. Howe, Professor T. Watanabe, Dr. R.F. Zhang, Dr. X. Liu, Dr. J. Wang, Dr. B. Xu, Dr. G.Z. Zhu and Dr. Z.Z. Shi are gratefully acknowledged.

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  1. Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, P.R. China

    Wen-Zheng Zhang (Professor)

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  1. Wen-Zheng Zhang
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Correspondence to Wen-Zheng Zhang.

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Manuscript submitted November 8, 2012.

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Zhang, WZ. Calculation of Interfacial Dislocation Structures: Revisit to the O-lattice Theory. Metall Mater Trans A 44, 4513–4531 (2013). https://doi.org/10.1007/s11661-013-1689-8

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