Grain boundary solute segregation across the 5D space of crystallographic character

Serafin, Lydia Sue Harris; Cluff, Ethan R.; Hart, Gus L. W.; Homer, Eric R.

doi:10.1016/j.actamat.2024.120448

Grain boundary solute segregation across the 5D space of crystallographic character

Journal Article · Thu Oct 03 00:00:00 EDT 2024 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2024.120448· OSTI ID:2467388

^[1]; ^[2]; Hart, Gus L. W. ^[2]; ^[2]

Brigham Young Univ., Provo, UT (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Brigham Young Univ., Provo, UT (United States)

Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has never been thoroughly examined. Here, this work examines Co solute segregation in a dataset of 7272 Al bicrystal GBs that span the 5D space of GB crystallographic character. Considerable attention is paid to verification of the calculations in the diverse and large set of GBs. In addition, the results of this work are favorably validated against similar bicrystal and polycrystal simulations. As with other work, we show that Co atoms exhibit strong segregation to sites in Al GBs and that segregation correlates strongly with GB energy and GB excess volume. Segregation varies smoothly in the 5D crystallographic space but has a complex landscape without an obvious functional form.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2467388

Report Number(s):: LA-UR--24-25150

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 283; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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