A molecular dynamics study of grain boundary phase equilibria: The case of the Σ = 13 boundary

Gretchen Kalonji, Pierre A Deymier, Reza Najafabadi, Sidney Yip

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Computer molecular dynamics simulations of a two-dimensional Σ = 13 bicrystal, interacting through a Lennard-Jones potential, have been performed. Grain boundary phase equilibria were studied through the temperature dependence of the bicrystal enthalpy. Two phenomena were studied: a transition to a liquid-like layer at approximately 80% of the bulk melting point, and a reorientation of the grain boundary from the Σ = 13 misorientation of 27.80 ° to a misorientation of approximately 44 °.

Original languageEnglish (US)
Pages (from-to)77-83
Number of pages7
JournalSurface Science
Issue number1
Publication statusPublished - Aug 2 1984
Externally publishedYes


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

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