Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys

Kim, Kyoungdoc; Bobel, Andrew; Brajuskovic, Vuk; Zhou, Bi-Cheng; Walker, Mike; Olson, G. B.; Wolverton, C.

doi:10.1016/j.actamat.2018.05.031

Title: Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys

Journal Article · Tue May 15 00:00:00 EDT 2018 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2018.05.031· OSTI ID:1537911

Kim, Kyoungdoc ^[1]; Bobel, Andrew ^[2]; Brajuskovic, Vuk ^[1];

^[1]; Walker, Mike ^[3]; Olson, G. B. ^[1]; Wolverton, C. ^[1]

Northwestern University, Evanston, IL (United States)
Northwestern University, Evanston, IL (United States); General Motors, Warren Technical Center, Warren, MI (United States)
General Motors, Warren Technical Center, Warren, MI (United States)

The compound Al₃Cu₂Mg₉Si₇, is known as the Q-phase and forms as a thermodynamically stable precipitate during aging in the quaternary Al-Cu-Mg-Si system. We perform atomic-scale density functional theory (DFT) calculations of defect properties, solute partitioning, and interfacial stability of the Al₃Cu₂Mg₉Si₇ (Q) precipitate. We find: (i) simple native point defect (i.e., vacancies and anti-sites) thermodynamics can partially explain the experimentally observed off-stoichiometry, such as the observed variation of compositions, Al_3+δCu₂Mg_9-δSi₇ (Mg-deficient and Al-rich) in experiment. (ii) Calculated solute-partitioning energies of common solutes allow us to define general rules for site-preference in the Q-phase in terms of electronic structure and atomic radius. To validate our DFT predictions, we perform atom-probe tomography (APT) experiments for six-different elements (Zn, Ni, Mn, Ti, V, and Zr). The results show that the partitioning behavior of solutes Ni, Zn, and Mn are consistent with DFT predictions, but the transition elements (Ti, V, and Zr), which are anomalously slow diffusers in Al, partition to the Q-phase in constrast to DFT partitioning energies. (iii) For the low energy interface ($$11\bar{2}$$)_Q//(510)_Al observed in needle shaped Q-precipitate, we survey various terminations and orientations and derive a low-energy interfacial structure. Here we find this low-energy interfacial model has Cu atoms nearest to the interface, which is in agreement with previous literature on Cu interfacial segregation at the Q'//α-Al interface. The computed interfacial energy (0.52 J/m²) and the corresponding structure will be useful input to future multi-scale modeling of microstructural evolution.

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Research Organization:: General Motors LLC, Detroit, MI (United States); Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); Beijing International Aeronautical Materials Corp. (BIAM); National Institute of Science and Technology (NIST); USDOE Office of Science (SC); National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR)

Grant/Contract Number:: EE0006082; AC02-05CH11231; 70NANB14H012; DMR 0420532; N00014-0400798; N00014-0610539

OSTI ID:: 1537911

Alternate ID(s):: OSTI ID: 1548235

Journal Information:: Acta Materialia, Vol. 154, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys

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