R.J. Gambino, N.R. Stemple, et al.
Journal of Physics and Chemistry of Solids
The structural relaxation of a high-angle grain boundary at elevated temperatures has been simulated by molecular dynamics with the use of a bicrystal model composed of 399 atoms. The system studied was a =5 (36.9°), [001] tilt boundary with interatomic interactions given by the empirical Johnson potential for -Fe. In the presence of an extrinsic vacancy, the boundary structure was found to be stable up to temperatures of at least two-thirds the melting temperature. Vacancy jumps, confined preferentially to within the grain-boundary core, were observed. Also observed were the thermal activation of vacancy-interstitial pairs, and with increasing temperatures a variety of more complicated vacancy-jump sequences. The simulation data are relevant to the understanding of fast diffusion along grain boundaries, the kinetics of which is analyzed and discussed in the following paper. © 1984 The American Physical Society.
R.J. Gambino, N.R. Stemple, et al.
Journal of Physics and Chemistry of Solids
Kenneth R. Carter, Robert D. Miller, et al.
Macromolecules
F.J. Himpsel, T.A. Jung, et al.
Surface Review and Letters
S.F. Fan, W.B. Yun, et al.
Proceedings of SPIE 1989