Atomistic calculations of interfacial energies, nucleus shape and size of θ′ precipitates in Al-Cu alloys

S. Y. Hu, M. I. Baskes, M. Stan, L. Q. Chen

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102 Scopus citations

Abstract

θ′ (Al2Cu) is one of the primary strengthening precipitates in Al-Cu alloys. Although the precipitation sequence of various metastable phases in Al-Cu alloys is well known, fundamental information such as the shape and critical size of a homogeneous θ′ nucleus is not available. In this work, we developed modified embedded-atom method potentials for Al-Cu alloys. The interfacial energies between a θ′ precipitate and the Al matrix along experimentally observed orientations were calculated and compared with prior first-principles calculations. The critical sizes and nucleation barriers were obtained through both the classic theory for homogeneous nucleation and atomistic calculations. The results demonstrate that a plate-shaped nucleus with a semicoherent match between three face-centered cubic Al units and two θ′ units along the edge of the plate is energetically favored.

Original languageEnglish (US)
Pages (from-to)4699-4707
Number of pages9
JournalActa Materialia
Volume54
Issue number18
DOIs
StatePublished - Oct 2006

All Science Journal Classification (ASJC) codes

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

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