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

Wang, Jiaqi; Shin, Seungha; Nobakht, Ali; Shyam, Amit

doi:10.1016/j.commatsci.2018.09.024

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

Journal Article · Wed Sep 25 00:00:00 EDT 2019 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2018.09.024· OSTI ID:1784208

Wang, Jiaqi ^[1]; Shin, Seungha ^[1]; Nobakht, Ali ^[1]; ^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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. Overall, 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1784208

Alternate ID(s):: OSTI ID: 1636610

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 156; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

36 MATERIALS SCIENCE
deformation
interfacial diffusion
parallel replica dynamics
transformation