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On the complexity of solid-state diffusion in highly concentrated alloys and the sluggish diffusion core-effect
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-4521-6089
2020 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 68, article id 101713Article in journal (Refereed) Published
Abstract [en]

Diffusion paths in system V – Nb – W – Al in the highly concentrated region (i.e. as “High Entropy Alloys”) are modelled using DICTRA code with commercial databases and with a new algorithm, based on the Cluster Variation Method (CVM). The DICTRA simulations, which produce realistic diffusion profiles, show that the diffusion path is non-linear. The CVM simulations, with parameters obtained by ab initio calculations, allow to investigate in an incremental way the effects of thermodynamics, of correlations and the role of the intrinsic diffusivities of the components. The results confirm the non-linear character of the diffusion path, and show that it is primarily driven by the complex thermodynamics characteristic of these alloys. When the intrinsic diffusivities are used, it is observed that the slowest diffusing species (in the present case, W) will constrain the whole diffusion process. This is likely the origin of the so called “sluggish diffusion” effect and it is of kinetic origin, bearing no relation with the configurational entropy.

Place, publisher, year, edition, pages
Elsevier Ltd , 2020. Vol. 68, article id 101713
Keywords [en]
Cluster variation method, DICTRA, Highly concentrated alloys, Sluggish diffusion, Calculations, Entropy, Ab initio calculations, Cluster variation methods, Complex thermodynamics, Configurational entropy, Diffusion profiles, Intrinsic diffusivity, Solid-state diffusion, Diffusion in solids
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-272260DOI: 10.1016/j.calphad.2019.101713ISI: 000521509200035Scopus ID: 2-s2.0-85075792280OAI: oai:DiVA.org:kth-272260DiVA, id: diva2:1425605
Note

QC 20200421

Available from: 2020-04-21 Created: 2020-04-21 Last updated: 2020-04-24Bibliographically approved

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Ågren, John

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