First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

Jianwei Wang, C. Wolverton, Stefan Müller, Zi Kui Liu, Long Qing Chen

Research output: Contribution to journalArticle

45 Scopus citations

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 languageEnglish (US)
Pages (from-to)2759-2764
Number of pages6
JournalActa Materialia
Volume53
Issue number9
DOIs
StatePublished - May 1 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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