Data on atomic structures of precipitates in an Al-Mg-Cu alloy studied by high resolution transmission electron microscopy and first-principles calculations
Chen, Xuanliang; Marioara, Calin Daniel; Andersen, Sigmund Jarle; Friis, Jesper; Lervik, Adrian; Holmestad, Randi; Kobayashi, Equo
Journal article, Peer reviewed
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Date
2021Metadata
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Original version
https://doi.org/10.1016/j.dib.2021.106748Abstract
The dataset refers to the research article “Precipitation processes and structural evolutions of various GPB zones and two types of S phases in a cold-rolled Al-Mg-Cu alloy” [1]. Transmission electron microscopy (TEM) and density functional theory (DFT) were used to investigate precipitates in an Al-Cu-Mg alloy aged at 443 K for various times. High-angle annular dark-field scanning TEM (HAADF-STEM) images in <100> Al orientations were analyzed. Characteristic contrast and symmetries of columns [2] yielded atoms and positions, used to build precipitate models which could be refined and compared with solid solution reference energies. A calculation cell is an Al supercell compatible with symmetry and morphology of a precipitate, which is fully or partly surrounded by Al, allowing periodicity continuation via neighbor cells. The given crystallographic data include two S-phase variants and Guinier–Preston–Bagaryatsky (GPB) zones, of which the “GPBX” is new.