Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/24131
Title: Crystal Chemistry and Electronic Properties of the Al-Rich Compounds, Al2Cu, ω-Al7Cu2Fe and θ-Al13Fe4 with Cu Solution
Other Titles: Crystal Chemistry and Electronic Properties of the Al-Rich Compounds, Al2Cu, omega-Al7Cu2Fe and theta-Al13Fe4 with Cu Solution
Authors: Fang, C
Souissi, M
Que, Z
Fan, Z
Keywords: Cu solution in θ-Al13Fe4;Cu-containing compounds;crystal chemistry;on-site coulomb correction;density functional theory
Issue Date: 13-Feb-2022
Publisher: MDPI
Citation: Fang, C. et al. (2022) ‘Crystal Chemistry and Electronic Properties of the Al-Rich Compounds, Al2Cu, ω-Al7Cu2Fe and θ-Al13Fe4 with Cu Solution’, Metals, 12 (2), 329, pp. 1 - 14. doi:10.3390/met12020329.
Abstract: In this work, we investigate Cu solution in θ-Al13Fe4 and related Al-rich ω-Al7Cu2Fe and Al2Cu phases in the Al-Cu-Fe system using the first-principles density functional theory (DFT) with on-site Coulomb interaction correction. The results show preference of Cu at Al7, forming a ternary θ-Al76Cu2Fe24 at ambient conditions, and both Al7 and Al9 sites (in Grin’s note), forming θ-(Al76−xCu2+x)Fe24 at a high temperature. The relative stability of the Al-rich compounds and their crystal and electronic properties are investigated. We show the importance of the Hubbard U correction to the standard DFT functionals for Cu-containing metallic materials. This study helps characterize the intermetallic compounds in Cu-containing Al alloys, and helps further control Fe-containing intermetallic compounds in the solidification of Al-based alloys.
URI: https://bura.brunel.ac.uk/handle/2438/24131
DOI: https://doi.org/10.3390/met12020329
Other Identifiers: 329
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

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