Javier Fernandez Troncoso¹, Giacomo Lorenzin², Claudia Cancellieri², Vladyslav Turlo^1,3*

1 Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland

2 Laboratory for Joining Technologies and Corrosion, Empa - Swiss Federal Laboratories for Materials Science and Technology, Duebendorf, Switzerland

3 National Centre for Computational Design and Discovery of Novel Materials MARVEL, Empa, Thun, Switzerland

* Corresponding authors emails: vladyslav.turlo@empa.ch

DOI10.24435/materialscloud:ah-f4 [version v1]

Publication date: Aug 31, 2023

How to cite this record

Javier Fernandez Troncoso, Giacomo Lorenzin, Claudia Cancellieri, Vladyslav Turlo, Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers, Materials Cloud Archive 2023.134 (2023), doi: 10.24435/materialscloud:ah-f4.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
HTXRD_compressive_And_tensile.zip MD5md5:a9c282467915de8728b814a31c6880ce	1.4 MiB	Experimental data used in the paper
DFT.zip MD5md5:3975d022384afd7e40a89c00cdc82f64	200.1 MiB	DFT data used in the paper

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External references

Keywords

nano-multilayers degradation kinetics Cu/W in-plane strain vacancy-driven diffusion ab initio calculations