Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys. (1st August 2018)

• Record Type: Journal Article
• Authors: Kim, Kyoungdoc; Bobel, Andrew; Brajuskovic, Vuk; Zhou, Bi-Cheng; Walker, Mike; Olson, G.B.; Wolverton, C.
• Is Part Of: Acta materialia. Volume 154(2018)
• Page Start: 207
• Page End: 219
• Publication Date: 2018-08-01
• Subjects: First-principles calculation -- Density Functional Theory (DFT) -- Atom-Probe Tomography (APT) -- Aluminum alloys -- Q-phase precipitates; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Mechanical properties -- Periodicals; Metallurgy -- Periodicals; Chemistry, Inorganic -- Periodicals; 620.112
• DOI: 10.1016/j.actamat.2018.05.031
• Languages: English
• ISSNs: 1359-6454

Abstract

Abstract: The compound Al3 Cu2 Mg9 Si7, 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 Al3 Cu2 Mg9 Si7 ( 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, Al3+δ Cu2 Mg9-δ Si7 (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 2 ¯ 0) Q //(510)Al observed in needle shaped Q -precipitate, we survey various terminations and orientations and derive a low-energy interfacial structure. 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/m 2 ) and the corresponding structure will be useful input to future multi-scale modeling of microstructural evolution. Graphical abstract: Image 1