Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers

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.

Identifier
Source https://archive.materialscloud.org/record/2023.134
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1878
Provenance
Creator Fernandez Troncoso, Javier; Lorenzin, Giacomo; Cancellieri, Claudia; Turlo, Vladyslav
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering