Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1610858 | Journal of Alloys and Compounds | 2014 | 4 Pages |
Abstract
Solute-vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute-vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Yufei Wang, Haiyan Gao, Yanfeng Han, Yongbing Dai, Fenggang Bian, Jun Wang, Baode Sun,