Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Wagih, Malik; Lei, Tianjiao; Ng, Daniel; Schuh, Christopher A.

doi:10.1016/j.actamat.2025.121169

Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Journal Article · Thu May 22 00:00:00 EDT 2025 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2025.121169· OSTI ID:2588637

^[1]; Lei, Tianjiao ^[2]; Ng, Daniel ^[3]; ^[4]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of Alabama, Tuscaloosa, AL (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Northwestern Univ., Evanston, IL (United States)

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Furthermore, using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. Furthermore, the agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2588637

Report Number(s):: LLNL--JRNL-2002831

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 294; ISSN 1359-6454

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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Fusion materials
Grain boundary
Solute segregation
Thermodynamics
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Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

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