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Surface gradients in cemented carbides from first-principles-based multiscale modeling: Atomic diffusion in liquid Co
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
2017 (English)In: International Journal of Refractory Metals and Hard Materials, ISSN 0263-4368, Vol. 66, 174-179 p.Article 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
Elsevier Ltd , 2017. Vol. 66, 174-179 p.
Keyword [en]
Ab initio molecular dynamics, Cemented carbides, DICTRA, Diffusion, ICME, Liquid co, Calculations, Carbide tools, Carbides, Diffusion in liquids, Diffusion in solids, Liquids, Molecular dynamics
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-207284DOI: 10.1016/j.ijrmhm.2017.03.016ScopusID: 2-s2.0-85016489381OAI: oai:DiVA.org:kth-207284DiVA: diva2:1111852
Note

QC 20170619

Available from: 2017-06-19 Created: 2017-06-19 Last updated: 2017-06-19Bibliographically approved

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Walbrühl, MartinKorzhavyi, Pavel A.
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CiteExportLink to record
Permanent link

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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
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  • asciidoc
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