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Multiscale modeling of crystal defects in structural materials

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Abstract

Defects in crystals influence and control many relevant material properties. It is essential to employ multiscale modeling to understand structure and evolution of crystal defects. Most multiscale modeling schemes are hierarchical in nature, typically passing results from modeling conducted at each successive length/time scale to the next higher scale(s), with the intent to inform model parameters or instruct the form of reduced-order models. Here, we briefly review some pertinent hierarchical multiscale modeling advances for fundamentals of crystal defects.

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The data sets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

J.W. acknowledges support from US DOE, Office of Science, Office of Basic Energy Sciences with the Grant No. DE-SC0016808. H.G. acknowledges support from a startup grant from Nanyang Technological University, Singapore, and a Programmatic Programme Grant No. M22L2b0111 from A*STAR, Singapore.

Funding

This study was funded by the Office of Science (Grant No. DE-SC0016808).

Author information

Authors and Affiliations

  1. Department of Mechanical and Materials Engineering, University of Nebraska–Lincoln, Lincoln, USA

    Jian Wang

  2. Department of Materials Science and Engineering, The University of Tennessee, Knoxville, Knoxville, USA

    Haixuan Xu

  3. School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore, Singapore

    Huajian Gao

  4. Institute of High Performance Computing, A*STAR, Singapore, Singapore

    Huajian Gao

  5. Woodruff School of Mechanical Engineering, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, USA

    David L. McDowell

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  1. Jian Wang
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Contributions

H.X. drafted the section of Point defects; H.G., D.L.M., and J.W. drafted the other sections. All authors wrote the section of Perspective, as well as commented on and revised the whole manuscript.

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Correspondence to Jian Wang.

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Wang, J., Xu, H., Gao, H. et al. Multiscale modeling of crystal defects in structural materials. MRS Bulletin 49, 224–235 (2024). https://doi.org/10.1557/s43577-023-00647-9

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