Journal
ACTA MATERIALIA
Volume 54, Issue 18, Pages 4699-4707Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2006.06.010
Keywords
molecular dynamics; theta ' precipitate; interfacial energy; nucleation; aluminum alloys
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theta' (Al2Cu) is one of the primary strengthening precipitates in Al-Cu alloys. Although the precipitation sequence of various metastable phases in Al-Cu a alloys is well known, fundamental information such as the shape and critical size of a homogeneous theta' nucleus is not available. In this work, we developed modified embedded-atom method potentials for Al-Cu alloys. The interfacial energies between a theta' precipitate and the At 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 theta' units along the edge of the plate is energetically favored. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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