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 °.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces