The effect of strain on grain-boundary diffusion has been evaluated by molecular dynamics simulations. The system studied was a tilt boundary in a fcc bicrystal model with interatomic potential calculated by the Embedded Atom Method. The results confirm the dominance of vacancy jump mechanism in grain-boundary diffusion even with up to 1.0% dilation strain at elevated temperatures. Vacancy jumps confine mostly to within the grain-boundary core. The jump direction is preferentially along the tilt axis. The simulations have yielded, as functions of strain, reasonable values of vacancy formation and migration energies. The relation between diffusivity and atomic mean-square displacement has also been examined and used to calculate grain-boundary diffusivity.

Date Published: 21 May 1993
PDF: 8 pages
Proc. SPIE 1805, Submicrometer Metallization: Challenges, Opportunities, and Limitations, (21 May 1993); doi: 10.1117/12.145451

Published in SPIE Proceedings Vol. 1805:
Submicrometer Metallization: Challenges, Opportunities, and Limitations
Thomas Kwok; Takamaro Kikkawa; Krishna Shenai, Editor(s)