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Computation of Five-Dimensional Grain Boundary Energy

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

A broken-bond type computational method has been developed for the calculation of the five-dimensional grain boundary energy. The model allows quick quantification of the unrelaxed five-dimensionally specified grain boundary energy in arbitrary orientations. It has been validated on some face-centred cubic metals. The stereo projections of grain boundary energy of ∑3, ∑5, ∑7, ∑9, ∑11, ∑17b and ∑31a have been studied. The results of Ni closely resemble experimentally determined grain boundary energy distribution figures, suggesting that the overall anisotropy of grain boundary energy can be reasonably approximated by the present simple model. Owing to the overlooking of relaxation matter, the absolute values of energy calculated in present model are found to be higher than molecular dynamic-based results by a consistent magnitude, which is 1 J/m2 for Ni. The coverage of present method forms a bridge between atomistic and meso-scale simulations regarding polycrystalline microstructure.

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Acknowledgments

The authors are grateful for the financial support from TATA Steel and the Royal Academy of Engineering.

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Authors and Affiliations

  1. Department of Materials, Imperial College London, London, SW7 2BP, UK

    Yong-Kun Luo & Rong-Shan Qin

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  1. Yong-Kun Luo
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  2. Rong-Shan Qin
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Correspondence to Rong-Shan Qin.

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Luo, YK., Qin, RS. Computation of Five-Dimensional Grain Boundary Energy. Acta Metall. Sin. (Engl. Lett.) 28, 634–640 (2015). https://doi.org/10.1007/s40195-015-0242-8

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  • DOI: https://doi.org/10.1007/s40195-015-0242-8

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