Publication date: Aug 31, 2023
Thermal annealing experiments evidence opposite effect on the degradation kinetics of Cu/W nano-multilayers from compressive to tensile in-plane strain. Besides higher activation energy, nano-multilayers with tensile strains degrade to nanocomposites faster than those with compressive strains. By assuming a vacancy-driven diffusion mechanism of degradation, we applied ab initio calculations to quantify different contributions to the corresponding diffusion coefficients in relation to in-plane strain. The average vacancy formation energy increases as the strain changes from compressive to tensile, which explains the higher experimental activation energy. The bulk in-plane and out-of-plane vacancy migration energies and corresponding diffusion prefactors highlight that enhanced transformation rate under tension can be explained by the segregation of non-equilibrium W vacancies to Cu/W interfaces. Our thermodynamic evaluation of grain boundary wetting and grooving by hybrid molecular dynamics/Monte Carlo method further supports this point, as both stress states enhance W grain separation to the same level.
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HTXRD_compressive_And_tensile.zip
MD5md5:a9c282467915de8728b814a31c6880ce
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1.4 MiB | Experimental data used in the paper |
DFT.zip
MD5md5:3975d022384afd7e40a89c00cdc82f64
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200.1 MiB | DFT data used in the paper |
2023.134 (version v1) [This version] | Aug 31, 2023 | DOI10.24435/materialscloud:ah-f4 |