Permeation of niobium through grain boundaries in copper

Sheu, Emmeline; Liu, Tung Yan; Williams, Darrick J.; Baldwin, Jon K.; Demkowicz, Michael J.

doi:10.1016/j.actamat.2024.120002

Title: Permeation of niobium through grain boundaries in copper

Journal Article · 10 May 2024 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2024.120002 · OSTI ID:2352255

^[1];

^[2]; Williams, Darrick J. ^[3]; Baldwin, Jon K. ^[3];

^[2]

Texas A&M University, College Station, TX (United States); Texas A&M University
Texas A&M University, College Station, TX (United States)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Low mutual solubility is expected to avert interdiffusion in layered composites of phase-separating metals. However, we show that Nb diffuses through polycrystalline Cu—despite the minimal bulk solubility of these elements—due to short circuit transport of Nb along certain grain boundaries in Cu. Atomistic modeling demonstrates that Nb-permeable Cu grain boundaries exhibit negative enthalpy of mixing of Nb, resulting in an enthalpically-stabilized solution of highly mobile Nb atoms that easily diffuse through the boundary. By contrast, Mo, which also has minimal solubility with Cu, has positive enthalpy of mixing at Nb-permeable Cu grain boundaries and does not diffuse through them. Furthermore, our findings suggest material selection and grain boundary engineering as pathways for designing improved diffusion barriers and thermally stable laminate composites.

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Research Organization:: Texas A&M Engineering Experiment Station, Bryan, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003857; SC0018892; 89233218CNA000001

OSTI ID:: 2352255

Alternate ID(s):: OSTI ID: 2352338

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 274; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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