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  • Perspective
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Defect modeling and control in structurally and compositionally complex materials

Nature Computational Science volume 3, pages 210–220 (2023)Cite this article

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Abstract

Conventional computational approaches for modeling defects face difficulties when applied to complex materials, mainly due to the vast configurational space of defects. In this Perspective, we discuss the challenges in calculating defect properties in complex materials, review recent advances in computational techniques and showcase new mechanistic insights developed from these methods. We further discuss the remaining challenges in improving the accuracy and efficiency of defect modeling in complex materials, and provide an outlook on potential research directions.

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Fig. 1: Schematic illustration of statistically averaged defect property.
Fig. 2: Schematic illustration for the configuration coordinate diagram for two scenarios.
Fig. 3: Summary of challenges and future research directions for defect modeling in complex materials.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (grant numbers 12088101, 11991060, 52172136, 12074029 and U2230402).

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  1. These authors contributed equally: Xie Zhang, Jun Kang.

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  1. Beijing Computational Science Research Center, Beijing, China

    Xie Zhang, Jun Kang & Su-Huai Wei

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S.-H.W. led the preparation, writing and editing of this Perspective. X.Z., J.K. and S.-H.W. wrote and edited the paper together.

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Zhang, X., Kang, J. & Wei, SH. Defect modeling and control in structurally and compositionally complex materials. Nat Comput Sci 3, 210–220 (2023). https://doi.org/10.1038/s43588-023-00403-8

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