Abstract
Recent calculations have shown that grain boundary (GB) stress is too small to stabilize finite GB facets, suggesting that the existing theory of GB defaceting phase transitions is incomplete. We perform molecular dynamics calculations, which show a reversible phase transition at with a concerted shuffle of two atoms at the facet junction as the elementary excitation. Based on this excitation we formulate an appropriate lattice model, perform Monte Carlo simulations, and establish an analytical relationship between the elementary excitation energy and the transition temperature.
- Received 1 September 2003
DOI:https://doi.org/10.1103/PhysRevLett.92.246105
©2004 American Physical Society