Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1296649 | Solid State Ionics | 2010 | 7 Pages |
Abstract
The formation and diffusion mechanisms of di-vacancies in the ordered Mo-Ta alloy of the B2-type have been investigated by combining the modified analytic embedded-atom method (MAEAM) with molecular dynamic (MD) simulation. From the minimization of the formation energy or the maximization of the binding energy we know that the stability of the di-vacancy configurations decreases in the direction 1Â nn Mo-Ta, 2Â nn Ta-Ta and 2Â nn Mo-Mo, whereas the 4Â nn Mo-Ta, 3Â nn Ta-Ta and 3Â nn Mo-Mo configurations are unstable and tend to congregate to the former three stable configurations (e.g. “2Â nn” means “second nearest neighbor” etc.). Taking into account the minimization of the migration or activation energies we also know that, for all six types of the di-vacancy configurations, the multi-jumps involving a series of 1Â nn-jumps are energetically more favorable than either one-jump or two-jump diffusion mechanisms. Furthermore, the three stable configurations of the 1Â nn Mo-Ta di-vacancy are not only easy to form, but also easy to migrate especially by the four-jump mechanism.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Fang Wang, Yan Zhang, Jian-Min Zhang, Ke-Wei Xu,