Structural deformation and transformation of θ′-Al2Cu precipitate in Al matrix via interfacial diffusion

Jiaqi Wang, Seungha Shin*, Ali Yousefzadi Nobakht, Amit Shyam

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


Metastable θ′-Al2Cu precipitates enhance mechanical properties of Al alloy, but gradually transform to θ phase due to diffusion related coarsening at higher temperatures (>200 °C). To improve understanding of the phase instability and transformation of θ′-Al2Cu, we investigated the interfacial atomic mobility of θ′-Al2Cu precipitate in Al matrix via molecular dynamics (MD). To characterize the interfacial atomic mobility, diffusion properties (activation energy, diffusivity, and jump attempt frequency) with respect to atomic species, interfacial structure, and temperature are calculated using atomic trajectories from MD. For the enhanced accuracy of this analysis, especially at low temperatures, temporal scale of molecular dynamics is significantly extended by employing the parallel replica dynamics. This study, as the first MD investigation on atomic diffusion of θ′-Al2Cu in Al matrix, suggests and discusses (i) structural deformation activated at the semi-coherent θ′-Al2Cu/Al interfaces, (ii) transformation initiated at the edge of the coherent θ′-Al2Cu/Al interface, and (iii) directional dependence of diffusion properties. These findings are expected to be employed in a larger scale phase-field modeling of precipitate growth, and to contribute to the understanding of phase transformation process and the development of alloys with θ′-phase retained to higher temperatures.

Original languageEnglish
Pages (from-to)111-120
Number of pages10
JournalComputational Materials Science
Publication statusPublished - Jan 2019
Externally publishedYes


  • Deformation
  • Interfacial diffusion
  • Parallel replica dynamics
  • Transformation
  • θ′-AlCu precipitate


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