Equilibrium solute segregation to matrix- θ' precipitate interfaces in Al-Cu alloys from first principles

Samolyuk, German D.; Eisenbach, Markus; Shin, Dongwon; Osetskiy, Yury N.; Shyam, Amit; Morris, James

doi:10.1103/physrevmaterials.4.073801

Equilibrium solute segregation to matrix- θ' precipitate interfaces in Al-Cu alloys from first principles

Journal Article · Mon Jul 06 00:00:00 EDT 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.4.073801· OSTI ID:1649023

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Ames Lab., Ames, IA (United States)

Particular combinations of solute atoms segregated to the interface of the Al and

θ^{'} - {Al}_{2} Cu

in Al-Cu alloys can help stabilize

θ^{'}

precipitates at high temperatures. Stabilization of such precipitates is determined by a combination of thermodynamics (including driving forces for coarsening and transformation and solute segregation tendencies) and kinetic effects (including solute diffusion and interfacial mobility in the presence of interfacial solute segregation). For some alloys such as recent Al-Cu-based alloys, multiple solutes segregate in significant quantities to interfaces, and solute-solute interactions at the interface are important, with multiple types of solutes competing for similar interfacial sites. To treat this situation, we develop and apply a statistical mechanics approach to calculate the temperature-dependent equilibrium solute atoms distribution near the coherent and semicoherent interfaces between the Al matrix and the

θ^{'} - {Al}_{2} Cu

precipitates. The developed approach is applied to the investigation of Si, Mn, and Zr segregation at the interface, as particular combinations of these elements affect the thermal stability of the

θ^{'}

precipitates. We demonstrate that because Si and Mn atoms segregate on the same semicoherent interface, the presence of Si reduces the concentration of Mn solutes at the interface. Si atoms preferably occupy the first layer of the interface and compete with Mn atoms for one type of particular sites in the layer. Mn atoms preferably occupy the second layer of the semicoherent interface, and the Mn-Mn interaction plays an important role in their distribution. Zr atoms mostly segregate on one of the two nonequivalent sites of the second layer of the coherent interface. Due to symmetry properties of the coherent interface, the calculations show that the segregation Zr of atoms to this interface will likely lead to the formation of

{L 1}_{2}

ordered

{Al}_{3} Zr

layer.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1649023

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Equilibrium solute segregation to matrix- θ' precipitate interfaces in Al-Cu alloys from first principles

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