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A genetic algorithm for predicting the structures of interfaces in multicomponent systems

Nature Materials volume 9, pages 418–422 (2010)Cite this article

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An Erratum to this article was published on 04 March 2010

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Abstract

Recent years have seen great advances in our ability to predict crystal structures from first principles. However, previous algorithms have focused on the prediction of bulk crystal structures, where the global minimum is the target. Here, we present a general atomistic approach to simulate in multicomponent systems the structures and free energies of grain boundaries and heterophase interfaces with fixed stoichiometric and non-stoichiometric compositions. The approach combines a new genetic algorithm using empirical interatomic potentials to explore the configurational phase space of boundaries, and thereafter refining structures and free energies with first-principles electronic structure methods. We introduce a structural order parameter to bias the genetic algorithm search away from the global minimum (which would be bulk crystal), while not favouring any particular structure types, unless they lower the energy. We demonstrate the power and efficiency of the algorithm by considering non-stoichiometric grain boundaries in a ternary oxide, SrTiO3.

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Figure 1: Schematic representation of the genetic algorithm.
Figure 2: Grain-boundary energies as a function of μTiO2 for the interface.
Figure 3
Figure 4: The ΓTiO2 =2 grain boundary.

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  • 04 March 2010

    In the version of this Article originally published, the words ‘an unusual’ in the abstract should have been ‘a new’. This has been corrected in all versions of this Article.

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Acknowledgements

This work was supported by the European Commission under contract No. NMP3-CT-2005-013862 (INCEMS). The calculations were carried out using the facilities of the High Performance Computing Service at Imperial College London.

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Author notes

  1. Nicole A. Benedek

    Present address: Present address: Cornell Center for Materials Research, Cornell University, Ithaca, New York 14853, USA,

Authors and Affiliations

  1. Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, UK

    Alvin L.-S. Chua, Nicole A. Benedek, Lin Chen, Mike W. Finnis & Adrian P. Sutton

  2. Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

    Nicole A. Benedek & Mike W. Finnis

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  1. Alvin L.-S. Chua
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Contributions

A.L.-S.C. designed the genetic algorithm (with contributions from all authors), implemented it and carried out the genetic-algorithm simulations. N.A.B. carried out the ab initio thermodynamics calculations and some of the genetic-algorithm simulations. L.C. tested an early version of the genetic algorithm. A.L.-S.C., N.A.B., M.W.F. and A.P.S. wrote and edited the manuscript. A.P.S. conceived the study.

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Correspondence to Adrian P. Sutton.

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The authors declare no competing financial interests.

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Chua, AS., Benedek, N., Chen, L. et al. A genetic algorithm for predicting the structures of interfaces in multicomponent systems. Nature Mater 9, 418–422 (2010). https://doi.org/10.1038/nmat2712

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