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Molecular Dynamics Study of Thermal Disorder in a Bicrystal Model

  • Tue Nguyen (a1), Paul S. Ho (a2), Thomas Kwok (a2), Cynthia Nitta (a3) and Sidney Yip (a4)...

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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MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
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