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Comparing Five and Lower-Dimensional Grain Boundary Character and Energy Distributions in Copper: Experiment and Molecular Statics Simulation

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Abstract

The misorientation of 515 grain boundaries has been determined using electron backscatter diffraction data from an 18 μm thick copper foil with columnar grain structure and a preferential {110} surface orientation. The energy of the grain boundaries was determined from the dihedral angles in the vicinity of grain boundary thermal grooves. The experimental grain boundary energy vs. misorientation angle shows deep minima for the low-angle grain boundaries and small minima corresponding to the Σ3 and Σ9 grain boundaries. Only a small fraction of the coincidence site lattice grain boundaries demonstrate an increased occurrence frequency (compared to a random orientation distribution) and low energy. In parallel, the grain boundary energy for a subset of 400 symmetrical tilt grain boundaries was calculated using molecular statics simulations. There is a good agreement between the experiment and molecular statics modeling.

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Acknowledgments

This work was supported by the Russian Scientific Foundation under grant 19-72-10160. We would also like to acknowledge the financial support from the EPSRC (EP/K003151) and the support from the N8 Consortium (Polaris supercomputer) and the Materials Chemistry Consortium (Archer supercomputer, EPSRC grant EP/L000202). We would also like to acknowledge that part of this work was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (http://www.csd3.cam.ac.uk/), by Dell EMC and Intel using Tier-2 funding from the EPSRC (capital Grant EP/P020259/1), and by DiRAC with funding from the STFC (www.dirac.ac.uk). Jonathan Bean would like to acknowledge financial support from ERC grant RG80902. We give special thanks to Prof A. Lindsay Greer for the useful discussion.

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Authors and Affiliations

  1. Department of Chemistry, Lomonosov Moscow State University, Leninskieye Gori, 1-3, Moscow, Russia, 119991

    Vadim V. Korolev & Pavel V. Protsenko

  2. Department of Material Science and Metallurgy, The University of Cambridge, Cambridge, CB3 0FS, UK

    Jonathan J. Bean

  3. Radiochemistry Department, Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences, Obruchev Street, 40, Moscow, Russia, 117342

    Yurii M. Nevolin

  4. Department of Geology, Lomonosov Moscow State University, Leninskiye Gory, 1-1, Moscow, Russia, 119991

    Yaroslav V. Kucherinenko

  5. Department of Physics, The University of York, York, YO10 5DD, UK

    Keith P. McKenna

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  1. Vadim V. Korolev
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Correspondence to Pavel V. Protsenko.

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Manuscript submitted April 19, 2019; accepted October 10, 2021.

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Korolev, V.V., Bean, J.J., Nevolin, Y.M. et al. Comparing Five and Lower-Dimensional Grain Boundary Character and Energy Distributions in Copper: Experiment and Molecular Statics Simulation. Metall Mater Trans A 53, 449–459 (2022). https://doi.org/10.1007/s11661-021-06500-5

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