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Characterizing interface dislocations by atomically informed Frank-Bilby theory

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Abstract

Semicoherent interfaces containing discrete dislocations are more energetically favorable than those containing continuous distributions because of lower chemical energy. The classical Frank-Bilby theory provided a way to determine the interface Burgers vectors content but could not effectively predict the characteristics of discrete dislocations. Atomistic simulations provide insights into analyzing the characteristics of discrete dislocations but the analysis is often disturbed by the reaction of interface dislocations. By combining the classical Frank-Bilby theory and atomistic simulations, an atomically informed Frank-Bilby theory proposed in this work can overcome shortcomings in both the classic Frank-Bilby theory and atomistic simulations, and enable quantitative analysis of interface dislocations. The proposed method has been demonstrated via studying two typical dissimilar metallic interfaces. The results showed that Burgers vectors of interface dislocations can be well defined in a Commensurate/Coherent Dichromatic Pattern (CDP) and the Rotation CDP (RCDP) lattices. Most importantly, the CDP and RCDP lattices are not simply a geometric average of the two natural lattices, that is the lattice misfit and the relative twist take the nonequal partition of the misfit strain and the twist angle.

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Acknowledgments

This work was supported 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, Office of Basic Energy Sciences under Grant No. 2008LANL1026. JW and IJB also thank the support provided by a Los Alamos National Laboratory Directed Research and Development project ER20110573 and DR20110029. CZZ thanks the support provided by CNLS at Los Alamos National Laboratory.

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Authors and Affiliations

  1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

    Jian Wang

  2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

    Ruifeng Zhang, Caizhi Zhou & Irene J. Beyerlein

  3. Materials Physics & Applications, The Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

    Amit Misra

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  1. Jian Wang
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Correspondence to Jian Wang.

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Wang, J., Zhang, R., Zhou, C. et al. Characterizing interface dislocations by atomically informed Frank-Bilby theory. Journal of Materials Research 28, 1646–1657 (2013). https://doi.org/10.1557/jmr.2013.34

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