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DOE OSTI · 2481681

Reduction of vanadium diffusivity within copper grain boundaries due to enhanced binding

Liu, T. Y. [Texas A&M University, College Station, TX (United States); Texas A&M University] (ORCID:0000000171886986)·Sheu, E. [Texas A&M University, College Station, TX (United States)] (ORCID:0000000162436684)·Tavakolzadeh, M. [Texas A&M University, College Station, TX (United States)]·Williams, D. J. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)]·Baldwin, J. K. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)]·Demkowicz, M. J. [Texas A&M University, College Station, TX (United States)] (ORCID:0000000273053045)
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Abstract

We investigate permeation of vanadium (V) through copper (Cu) layers in V/Cu/niobium (Nb) and molybdenum (Mo)/Cu/V tri-layer composites and compare it with the permeation behavior of Nb. Despite their low solubility in single-crystal Cu, both V and Nb permeate readily due to short-circuit transport through Cu grain boundaries (GBs). However, Nb permeates preferentially to V. Atomistic simulations suggest that this difference is due to lower V diffusivity at general GBs in Cu, compared to Nb. Here, the lower V diffusivity, in turn, arises from stronger V binding to the boundary, which manifests as a greater equilibrium GB concentration as well as a higher activation energy for GB diffusion.

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36 MATERIALS SCIENCECopperGrain boundary diffusionMolecular dynamicsRefractory metalscoppergrain boundary diffusionmolecular dynamicsrefractory metals

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Liu, T. Y. [Texas A&M University, College Station, TX (United States); Texas A&M University] (ORCID:0000000171886986), Sheu, E. [Texas A&M University, College Station, TX (United States)] (ORCID:0000000162436684), Tavakolzadeh, M. [Texas A&M University, College Station, TX (United States)], Williams, D. J. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)], Baldwin, J. K. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)], Demkowicz, M. J. [Texas A&M University, College Station, TX (United States)] (ORCID:0000000273053045). 2024-12-18. Reduction of vanadium diffusivity within copper grain boundaries due to enhanced binding. https://doi.org/10.1016/j.scriptamat.2024.116515

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36 MATERIALS SCIENCE↗