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Stress Localization Resulting from Grain Boundary Dislocation Interactions in Relaxed and Defective Grain Boundaries

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Abstract

Large-scale molecular dynamics simulations are used to study strain and stress localization in atomistic polycrystalline FCC digital samples in a thin-film configuration, deformed in tension. Special focus is placed on the effects of additional grain boundary disorder on the dislocation–grain boundary interaction. The development of the localized stress and strain regions is studied as dislocations are emitted from and arrive at grain boundaries. Digital samples with two different degrees of disorder in the grain boundaries but otherwise identical microstructures are compared in order to understand the effects of additional defects on the stress concentration that develops at the grain boundaries. Localization phenomena are found to depend on the details of the grain boundary defect structure and relaxation state. The results clearly show that the samples with more disordered grain boundaries are more prone to strain and stress localization, with a higher fraction of atoms experiencing extreme deformation. The simulation results are validated by comparison with the predictions of continuum theories and experimental measurements of localized stress performed in austenitic stainless steel.

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Acknowledgments

This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under grant DE-FG02-08ER46525. The authors would like to acknowledge Advanced Research Computing at Virginia Tech for providing computational resources and technical support that have contributed to the results reported within this paper (www.arc.vt.edu). The simulations in this paper were run using the LAMMPS software package (lammps.sandia.gov). Figures were generated using OVITO (www.ovito.org).

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, 213 Holden Hall, 445 Old Turner Street, Blacksburg, VA, 24061, USA

    Bryan Kuhr & Diana Farkas

  2. Department of Materials Science and Engineering, University of Wisconsin, 1415 Engineering Drive, Madison, WI, 53706, USA

    Ian M. Robertson

  3. Nuclear Engineering and Radiological Sciences Department, University of Michigan, Ann Arbor, MI, 48109, USA

    Drew Johnson & Gary Was

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  1. Bryan Kuhr
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  2. Diana Farkas
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Correspondence to Diana Farkas.

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Manuscript submitted June 12, 2019.

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Kuhr, B., Farkas, D., Robertson, I.M. et al. Stress Localization Resulting from Grain Boundary Dislocation Interactions in Relaxed and Defective Grain Boundaries. Metall Mater Trans A 51, 667–683 (2020). https://doi.org/10.1007/s11661-019-05534-0

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