Details

Autor(en) / Beteiligte

• Wang, Yufei
• Gao, Haiyan
• Han, Yanfeng
• Dai, Yongbing
• Bian, Fenggang
• Wang, Jun
• Sun, Baode

Titel

First-principles study of solute–vacancy binding in Cu

Ist Teil von

• Journal of alloys and compounds, 2014-09, Vol.608, p.334-337

Ort / Verlag

Kidlington: Elsevier B.V

Erscheinungsjahr

2014

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• •Solute–vacancy binding is a key quantity in understanding diffusion kinetics.•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 were analyzed. 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.