First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al
نویسندگان
چکیده
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 {100} 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. 2005 Published by Elsevier Ltd on behalf of Acta Materialia Inc.
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