Interstitial solute segregation at triple junctions: Implications for nanomaterials and a case study of hydrogen in palladium

Tuchinda, Nutth; Wagih, Malik; Schuh, Christopher A.

doi:10.1103/PhysRevMaterials.9.056002

Interstitial solute segregation at triple junctions: Implications for nanomaterials and a case study of hydrogen in palladium

Journal Article · Mon May 19 00:00:00 EDT 2025 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.9.056002· OSTI ID:2587151

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Massachusetts Institute of Technology, Cambridge, MA (United States)
Massachusetts Institute of Technology, Cambridge, MA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Massachusetts Institute of Technology, Cambridge, MA (United States); Northwestern University, Evanston, IL (United States)

At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that accounts for interstitial sites in the grains, grain boundaries, and triple junctions of model Pd(H) polycrystals. This approach allows computation of interstitial segregation spectra separately at both defect types, which permits an understanding of segregation at all grain sizes via a size-scaling spectral isotherm. Here, the size dependencies of dilute Pd(H) are found to be influenced not only by the triple junction content, but also by grain size–dependent lattice strains; the latter effect is evidenced by size dependencies of individual grain boundary and junction subspectra. The framework proposed here is applicable to interstitial alloys in general and may serve as a basis for interfacial engineering in interstitial nanocrystalline alloys. As an example, we show that using the dilute limit isotherm, hydrogen density can triple in nanocrystalline vis-à-vis microcrystalline Pd due to hydrogen adsorption at intergranular defect sites.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; Office of Naval Research (ONR)

Grant/Contract Number:: SC0020180; AC52-07NA27344

OSTI ID:: 2587151

Alternate ID(s):: OSTI ID: 2567085

Report Number(s):: LLNL--JRNL-2001252

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 9; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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