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Molecular Dynamics Study of Thermal Disorder in a Bicrystal Model

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Abstract

This work studies a (310) θ = 36.86° <001> symmetrical-tilt bicrystal model using an Embedded Atom Method aluminum potential. Based on explicit results obtained from the simulations regarding structural order, energy, and mobility, we find that our bicrystal model shows no evidence of pre-melting (complete melting below Tm). Both the surface and the grain-boundary interface exhibit thermal disorder at temperatures below Tm, with complete melting occurring only at, or very near, Tm. Concerning the details of the onset of melting, the data show considerable disordering in the interfacial region starting at about 0.93 Tm. The interfaces exhibit metastable behavior in this temperature range, and the temperature variation of the interfacial thickness suggests that the disordering induced by the interface is a continuous transition, a behavior that has been predicted by a theoretical analysis.

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Acknowledgement

We thank D. Wolf, J. Lutsko, S.R. Phillpot for invaluable discussions, and the Argonne National Laboratory for visiting-appointment support during the course of this work. We also thank the U.S. Department of Energy for supporting this work and appreciate the encouragement provided by R. Craig Williamson. The computations reported in this work were performed at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York.

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Authors and Affiliations

  1. IBM General Technology Division, Essex Junction, VT, 05452, USA

    Tue Nguyen

  2. IBM Thomas J. Watson Research Center, Yorktown Heights, NY, 10598, USA

    Paul S. Ho & Thomas Kwok

  3. Lawrence Livermore Laboratory, Livermore, CA, 94550, USA

    Cynthia Nitta

  4. Department of Nuclear Engineering, M.I.T., Cambridge, MA, 02139, USA

    Sidney Yip

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  1. Tue Nguyen
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  2. Paul S. Ho
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  3. Thomas Kwok
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  4. Cynthia Nitta
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  5. Sidney Yip
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Nguyen, T., Ho, P.S., Kwok, T. et al. Molecular Dynamics Study of Thermal Disorder in a Bicrystal Model. MRS Online Proceedings Library 229, 153–158 (1991). https://doi.org/10.1557/PROC-229-153

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