Grain boundary relaxation in doped nano-grained aluminum

Ye, Wenye; Hohl, Jake; Misra, Mano; Liao, Yiliang; Mushongera, Leslie T.

doi:10.1016/j.mtcomm.2021.102808

Grain boundary relaxation in doped nano-grained aluminum

Journal Article · Mon Sep 20 00:00:00 EDT 2021 · Materials Today Communications

DOI:https://doi.org/10.1016/j.mtcomm.2021.102808· OSTI ID:1977474

Ye, Wenye ^[1]; Hohl, Jake ^[2]; Misra, Mano ^[2]; Liao, Yiliang ^[3]; Mushongera, Leslie T. ^[2]

Univ. of Nevada, Reno, NV (United States); OSTI
Univ. of Nevada, Reno, NV (United States)
Iowa State Univ., Ames, IA (United States)

Here, simulation studies are done to understand the role of dopants that segregate preferentially to grain boundaries on the stability of nanocrystalline aluminum. A dopant design framework based on thermodynamic principles, is used to identify the specific dopant type with the highest potential to segregate to grain boundaries in nanocrystalline aluminum. Various elements are evaluated as potential dopants and magnesium is identified to have the highest tendency to segregate to grain boundaries and release the excess free energyleading to the relaxation of the grain boundaries. A systematic combination of atomic structure analysis is then done to correlate grain boundary relaxation and the mechanical response of the magnesium-doped nanocrystalline aluminum at ambient temperature. The atomistic simulations reveal that the preferential partitioning of magnesium dopants to the grain boundaries reduces the excess volume within this region which stabilizes the nanostructure. At low contents, the magnesium dopants are observed initially partition to the grain boundaries, but once saturation of the grain boundaries is reached, excess dopants are accommodated in the crystalline interiors. It is found that the addition of the magnesium dopants even in the dilute limit, enhances the strength of the nanocrystalline aluminum. The formation of large, disordered GBs in doped nanocrystalline aluminum under tensile load allowed it to accommodate the deformation and prohibit crack growth.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Nevada, Reno, NV (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Materials & Manufacturing Technologies Office (AMMTO)

Grant/Contract Number:: EE0009116

OSTI ID:: 1977474

Journal Information:: Materials Today Communications, Journal Name: Materials Today Communications Vol. 29; ISSN 2352-4928

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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