Anomalous diffusion along metal/ceramic interfaces

Kumar, Aakash; Barda, Hagit; Klinger, Leonid; Finnis, Michael W.; Lordi, Vincenzo; Rabkin, Eugen; Srolovitz, David J.

doi:10.1038/s41467-018-07724-7

Title: Anomalous diffusion along metal/ceramic interfaces

Journal Article · 06 December 2018 · Nature Communications

DOI: https://doi.org/10.1038/s41467-018-07724-7 · OSTI ID:1513133

^[1]; Barda, Hagit ^[2]; Klinger, Leonid ^[2]; Finnis, Michael W. ^[3]; Lordi, Vincenzo ^[4]; Rabkin, Eugen ^[2];

^[5]

Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Materials Science and Engineering
Israel Inst. of Technology, Haifa (Israel). Dept. of Materials Science and Engineering
Imperial College, London (United Kingdom). Thomas Young Centre, Dept. of Materials and Dept. of Physics
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Materials Science Division
Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Materials Science and Engineering, Dept. of Mechanical Engineering and Applied Mechanics; City Univ. of Hong Kong, Kowloon, Hong Kong). Dept. of Materials Science and Engineering

Interface diffusion along a metal/ceramic interface present in numerous energy and electronic devices can critically affect their performance and stability. Hole formation in a polycrystalline Ni film on an α-Al₂O₃ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/α-Al₂O₃ interface is surprisingly fast. Ab initio calculations demonstrate that both Ni vacancy formation and migration energies at the coherent Ni/α-Al₂O₃ interface are much smaller than in bulk Ni, suggesting that the activation energy for diffusion along coherent Ni/α-Al₂O₃ interfaces is comparable to that along (incoherent/high angle) grain boundaries. Based on these results, we develop a simple model for diffusion along metal/ceramic interfaces, apply it to a wide range of metal/ceramic systems and validate it with several ab initio calculations. These results suggest that fast metal diffusion along metal/ceramic interfaces should be common, but is not universal.

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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:: 1513133

Report Number(s):: LLNL-JRNL-744286; 899406

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 9; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Annealing induced void formation in epitaxial Al thin films on sapphire (α-Al2O3) Hieke, S. W.; Dehm, G.; Scheu, C. RWTH Aachen University https://doi.org/10.18154/rwth-2017-10200	text	January 2017
Diffusion in Solids. [材料科学の成果と展望　固体における拡散] Nakajima, Hideo Materia Japan, Vol. 36, Issue 9 https://doi.org/10.2320/materia.36.851	journal	January 1997
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. arXiv https://doi.org/10.48550/arxiv.1504.03028	preprint	January 2015
Surface Energies of Elemental Crystals Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran Dryad Digital Repository https://doi.org/10.5061/dryad.f2n6f/1	dataset	January 2016
Elemental Vacancy Diffusion Database From High-Throughput First-Principles Calculations For Fcc And Hcp Structures Angsten, Thomas; Mayeshiba, Tam; Wu, Henry Zenodo https://doi.org/10.5281/zenodo.17888	dataset	January 2014

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Pseudoelasticity of Metal Nanoparticles Is Caused by Their Ultrahigh Strength Sharma, Amit; Gazit, Nimrod; Klinger, Leonid Advanced Functional Materials https://doi.org/10.1002/adfm.201807554	journal	January 2019
The effect of stress on surface and interface segregation in thin alloy films on inert substrates Klinger, Leonid; Wang, Jiangyong; Rabkin, Eugen Journal of Materials Science, Vol. 55, Issue 8 https://doi.org/10.1007/s10853-019-04207-y	journal	November 2019

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