Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 608, Issue -, Pages 334-337Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2014.04.053
Keywords
Solute-vacancy binding; Magnetic moments; First-principles calculations
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Funding
- National Natural Science Foundation of China [11005143, 51001074]
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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. (C) 2014 Elsevier B.V. All rights reserved.
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