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1.	Walbrühl, Martin, et al. (author) Surface gradients in cemented carbides from first-principles-based multiscale modeling : Atomic diffusion in liquid Co 2017 In: International journal of refractory metals & hard materials. - : Elsevier. - 0263-4368. ; 66, s. 174-179 Journal article (peer-reviewed)abstract 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.

Walbrühl, Martin, et al. (author)
Surface gradients in cemented carbides from first-principles-based multiscale modeling : Atomic diffusion in liquid Co
2017
In: International journal of refractory metals & hard materials. - : Elsevier. - 0263-4368. ; 66, s. 174-179
Journal article (peer-reviewed)abstract
- 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.

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