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Bridging atomistic simulations and experiments via virtual diffraction: understanding homophase grain boundary and heterophase interface structures

  • Multiscale Modeling and Experiment
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Abstract

Virtual diffraction is a computational technique that enables a synergistic coupling between experiments and atomistic simulations, which can help to elucidate nanoscale structure–property relationships. The research objective herein is to highlight recent advances in the use of virtual diffraction as a method to study the geometry and structure of homophase grain boundaries and heterophase interfaces with direct experimental validation. Virtual selected area diffraction patterns for two types of boundaries—homophase Al twist grain boundaries and heterophase Al2O3/Al interfaces—are created without a priori assumption of the periodic interface structure by computing diffraction intensities across high-resolution, 3-D reciprocal space meshes. In this work, computed diffraction patterns clearly identify Al grain boundary misorientation angles, reveal subsidiary peaks created by the dislocation arrays within select Al grain boundaries, and allow experimental validation of the minimum energy orientation relationship for the Al2O3/Al interface. Due to its advanced implementation, virtual diffraction characterization used throughout this work can be easily extended providing routes for similar analysis and experimental validation of atomistic simulations.

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Acknowledgements

SPC acknowledges support by an appointment to Postdoctoral Fellowship at the U.S. Army Research Laboratory, administered by the Oak Ridge Institute for Science and Education. SPC and DES acknowledge support of the National Science Foundation under Grant #0954505. Additional support is provided by the 21st Century Professorship in Mechanical Engineering at the University of Arkansas. Simulations were run using the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant number ACI-1053575.

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Authors and Affiliations

  1. U.S. Army Research Laboratory, Aberdeen Proving Ground, Aberdeen, MD, 21005, USA

    Shawn P. Coleman & Mark A. Tschopp

  2. Department of Mechanical Engineering and Mechanics, Drexel University, Philadelphia, PA, 19104, USA

    Christopher R. Weinberger

  3. Department of Mechanical Engineering, University of Arkansas, Fayetteville, AR, 72701, USA

    Douglas E. Spearot

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  1. Shawn P. Coleman
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Correspondence to Shawn P. Coleman.

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Coleman, S.P., Tschopp, M.A., Weinberger, C.R. et al. Bridging atomistic simulations and experiments via virtual diffraction: understanding homophase grain boundary and heterophase interface structures. J Mater Sci 51, 1251–1260 (2016). https://doi.org/10.1007/s10853-015-9087-9

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