Change search
CiteExportLink to record
Permanent link

Direct link
Cite
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
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Atomic Diffusion in Liquid Nickel: First-principles Modeling
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Enheten strukturer)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Enheten egenskaper)
2017 (English)In: Article in journal (Other academic) Submitted
Abstract [en]

Self- and impurity diffusion coefficients are assessed in the liquid Nickel system by the fundamental ab initio molecular dynamics approach (AIMD). The impurity diffusion coefficients in the Ni-X systems (X=C, Co, N, Nb, Ta, Ti, W) are mostly not available in the current literature. The simulations are performed at four temperatures, in the range from 1903 to 2303 K, which allows to extract activation energies and frequency factors for the temperature dependent diffusion coefficient assuming an Arrhenius-type behavior in the liquid. In addition to the temperature dependence, the concentration-dependent impurity diffusion was investigated for the Ni-Co system. The data are of relevance for the development of state-of-the art Ni-based superalloys and alternative binder systems in cemented carbides. The obtained theoretical results are in very good agreement with the limited experimental data for the diffusion in liquid Ni systems.

Place, publisher, year, edition, pages
2017.
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-214103OAI: oai:DiVA.org:kth-214103DiVA, id: diva2:1140279
Note

QCR 20170913

Available from: 2017-09-11 Created: 2017-09-11 Last updated: 2017-09-18Bibliographically approved
In thesis
1. ICME guided development of cemented carbides with alternative binder systems
Open this publication in new window or tab >>ICME guided development of cemented carbides with alternative binder systems
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The development of alternative binder systems for tungsten carbide (WC) based cemented carbides has again become of relevance due to possible changes in EU regulations regarding the use of Cobalt (Co). A framework for the ICME (Integrated Computational Materials Engineering) based Materials Design is presented to accelerate the development of alternative binder systems.

Part one of this work deals with the design of the cemented carbide composite hardness. It has been shown that the intrinsic binder hardness is comparable to a bulk metal alloy and that based on the binder solubilities a solid solution strengthening model developed in this work can be employed. Using a method presented in this work the non-equilibrium, frozen-in binder solubilities can be obtained. Both the design of the binder phase and composite hardness is presented based on a general Materials Design approach.

Part two deals with a multiscale approach to model the surface gradient formation. The experimentally missing data on liquid binder diffusion has been calculated using AIMD (Ab initio Molecular Dynamics). The diffusion through the liquid cemented carbide binder has to be reduced to an effective diffusion value due to the solid carbides acting as obstacles that increase the diffusion path. The geometrical reduction of the diffusion has been investigated experimentally using the SIMS (secondary ion mass spectroscopy) technique in WC-Nickel-58Nickel diffusion couples. The geometrical contribution of the so-called labyrinth factor has been proven by the combination of the experiments and in conjunction with DICTRA simulations using the precise liquid AIMD diffusivities. Unfortunately, despite the improved kinetic database and the geometrical diffusion reduction, the surface gradient formation cannot be explained satisfactory in complex cemented carbide grades. Additional, but so far unidentified, contributions have to be considered to predict the surface gradient thickness.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2017. p. 50
Keywords
Cemented carbide, ICME, Materials Design, alternative binder, hardness, AIMD, liquid diffusion, frozen-in solubilities, DICTRA, surface gradients, labyrinth factor
National Category
Metallurgy and Metallic Materials
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-214108 (URN)978-91-7729-511-2 (ISBN)
Public defence
2017-10-23, F3, Lindstedsvägen 26, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20170919

Available from: 2017-09-19 Created: 2017-09-18 Last updated: 2017-09-20Bibliographically approved

Open Access in DiVA

No full text in DiVA

Search in DiVA

By author/editor
Walbrühl, MartinKorzhavyi, Pavel
By organisation
Materials Science and Engineering
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 65 hits
CiteExportLink to record
Permanent link

Direct link
Cite
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
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf