Abstract
The morphological evolution of nanoscale precipitates in Al-Cu alloys is studied by integrating first-principles calculations, the mixed-space cluster expansion, and Monte Carlo simulations. Without a priori assumptions, we predict generic precipitate morphologies dominated by strain-induced long-range interactions: single atomic layers consisting of 100%Cu atoms along {1 0 0} planes of a face-centered-cubic lattice of Al atoms, consistent with experimental measurements. We analyze the precipitation kinetics using the Johnson-Mehl-Avrami phase transformation theory and obtain a transformation exponent close to 1.5.
Original language | English (US) |
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Pages (from-to) | 2759-2764 |
Number of pages | 6 |
Journal | Acta Materialia |
Volume | 53 |
Issue number | 9 |
DOIs | |
State | Published - May 2005 |
Funding
This work is supported by the National Science Foundation under DMR-0205232 (Liu, Chen, Wolverton) and DMR-0122638 (Chen). The authors are grateful to Professor Konno who kindly provided us with the experimental micrograph and allowed its use in this paper.
Keywords
- First-principles
- GP zones
- Mixed-space expansion
- Monte Carlo
- Morphology
- Phase transformation
- Strain energy
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Polymers and Plastics
- Metals and Alloys