Abstract
We present an extensive first-principles database of solute-vacancy, homoatomic, heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying elements in aluminum. We particularly focus on the systems with major alloying elements in aluminum, i.e., Cu, Mg, and Si. The computed binding energies of solute-vacancy, solute-solute pairs, and solute-solute-vacancy triplets agree with available experiments and theoretical results in literature. We consider physical factors such as solute size and formation energies of intermetallic compounds to correlate with binding energies. Systematic studies of the homoatomic solute-solute-vacancy and heteroatomic (Cu, Mg, or Si)-solute-vacancy complexes reveal the overarching effect of the vacancy in stabilizing solute-solute pairs. The binding energy database presented here elucidates the interaction between solute cluster and vacancy in aluminum, and it is expected to provide insight into the design of advanced Al alloys with tailored properties.
Original language | English |
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Pages (from-to) | 747-758 |
Number of pages | 12 |
Journal | Acta Materialia |
Volume | 196 |
DOIs | |
State | Published - Sep 1 2020 |
Funding
Research was supported by the U. S. Department of Energy , Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program. Early research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC05-00OR22725 . Research was supported by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program. Early research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC05-00OR22725.
Keywords
- Aluminum alloys
- Binding energy
- First-principles calculations
- Solute-solute-vacancy binding
- Solute-vacancy cluster