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Atomistic modeling of Mg/Nb interfaces: shear strength and interaction with lattice glide dislocations

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Abstract

Using a newly developed embedded-atom-method potential for Mg–Nb, the semi-coherent Mg/Nb interface with the Kurdjumov–Sachs orientation relationship is studied. Atomistic simulations have been carried out to understand the shear strength of the interface, as well as the interaction between lattice glide dislocations and the interface. The interface shear mechanisms are dependent on the shear loading directions, through either interface sliding between Mg and Nb atomic layers or nucleation and gliding of Shockley partial dislocations in between the first two atomic planes in Mg at the interface. The shear strength for the Mg/Nb interface is found to be generally high, in the range of 0.9–1.3 GPa depending on the shear direction. As a consequence, the extents of dislocation core spread into the interface are considerably small, especially when compared to the case of other “weak” interfaces such as the Cu/Nb interface.

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Acknowledgements

This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. The authors acknowledge helpful discussions with Richard G. Hoagland at LANL.

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Authors and Affiliations

  1. Department of Metallurgical and Materials Engineering, Indian Institute of Technology (IIT) Madras, Chennai, 600036, India

    S. K. Yadav

  2. Materials Science and Technology Division, MST-8, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    S. K. Yadav, S. Shao & X.-Y. Liu

  3. Department of Mechanical and Industrial Engineering, Louisiana State University, Baton Rouge, LA, 70803, USA

    S. Shao

  4. Materials Physics and Applications Division, MPA-CINT, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Y. Chen

  5. Department of Mechanical and Materials Engineering, University of Nebraska–Lincoln, Lincoln, NE, 68583, USA

    J. Wang

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  1. S. K. Yadav
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  4. J. Wang
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  5. X.-Y. Liu
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Correspondence to S. K. Yadav.

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Yadav, S.K., Shao, S., Chen, Y. et al. Atomistic modeling of Mg/Nb interfaces: shear strength and interaction with lattice glide dislocations. J Mater Sci 53, 5733–5744 (2018). https://doi.org/10.1007/s10853-017-1703-4

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  • DOI: https://doi.org/10.1007/s10853-017-1703-4

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