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Surface gradients in cemented carbides from first-principles-based multiscale modeling: Atomic diffusion in liquid Co
Royal Institute of Technology, Department of Materials Science and Engineering, Stockholm.
Sandvik Coromant R & D.
Royal Institute of Technology, Department of Materials Science and Engineering, Stockholm.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2017 (English)In: International journal of refractory metals & hard materials, ISSN 0958-0611, E-ISSN 2213-3917, Vol. 66, p. 174-179Article in journal (Refereed) Published
Abstract [en]

The kinetic modeling of cemented carbides, where Co is used as binder element, requires a detailed diffusion description. Up to now, no experimental self- or impurity diffusion data for the liquid Co system have been available. Here we use the fundamental approach based on ab initio molecular dynamics simulations to assess diffusion coefficients for the liquid Co system, including six solute elements. Our calculated Co self-diffusion coefficients show good agreement with the estimates that have been obtained using scaling laws from the available literature data. To validate the modeling method, we performed one set of calculations for liquid Ni self-diffusion, where experimental data are available, showing good agreement between theory and experiments. The computed diffusion data were used in subsequent DICTRA simulations to model the gradient formation in cemented carbide systems. The results based on the new diffusion data allows for correct predictions of the gradient thickness.

Place, publisher, year, edition, pages
2017. Vol. 66, p. 174-179
Keywords [en]
ICME, Diffusion, Ab initio molecular dynamics, Liquid co, Cemented carbides, DICTRA
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:uu:diva-339505DOI: 10.1016/j.ijrmhm.2017.03.016ISI: 000418222000025OAI: oai:DiVA.org:uu-339505DiVA, id: diva2:1175976
Funder
Swedish Research CouncilAvailable from: 2018-01-19 Created: 2018-01-19 Last updated: 2018-01-19Bibliographically approved

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Araujo, Carlos Moyses

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