Triple junction solute segregation in Al-based polycrystals

Tuchinda, Nutth; Schuh, Christopher A.

doi:10.1103/physrevmaterials.7.023601

Triple junction solute segregation in Al-based polycrystals

Journal Article · Thu Feb 16 00:00:00 EST 2023 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.7.023601· OSTI ID:2421464

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Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); OSTI
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Solute segregation is a crucial means of stabilizing nanostructured alloys, and at very small grain sizes, this requires consideration of triple junctions (TJs), which attain a meaningful volume fraction and thus become relevant for bulk material behavior. Here, in this study, the solute segregation spectra for grain boundary (GB) and TJ sites are calculated for a large number of dilute Al-based binary systems with available interatomic potentials. A defect-identifying algorithm is applied to quantify the average GB thickness and classify the intergranular site spectra into GB and junction subspectra. The algorithm is also applied to a hybrid electronic-level database for GB segregation of various solutes in Al, yielding polycrystalline TJ solute segregation spectra from first principles. The results suggest that TJ segregation is alloy or interatomic potential dependent and can exhibit either boundary or junction preference. With these spectra as inputs, the spectral GB segregation model gives quantitative predictions of segregation as a function of grain size, temperature, and total solute concentration, suitable for alloy screening and design.

View Accepted Manuscript (DOE)

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0020180

OSTI ID:: 2421464

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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