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. 2018 Feb 1;9:467. doi: 10.1038/s41467-018-02937-2

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 1 — GB structures predicted by the γ-surface method. The kite family of grain boundary structures predicted by the conventional simulation methodology. Low-energy grain boundary structures of symmetric tilt boundaries in fcc Cu are composed of Kite-shaped structural units. The units separation distance changes with the misorientation angle θ. The construction does not add or remove atoms from the grain boundary core, so not all possible states are sampled. Grain boundary energy of the 13 grain boundaries studied is plotted as a function of misorientation angle