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First-principles derived complexion diagrams for phase boundaries in doped cemented carbides

Sven, A.E. Johansson (Institutionen för fysik, Material- och ytteori (Chalmers)) ; Göran Wahnström (Institutionen för fysik, Material- och ytteori (Chalmers))
Current opinion in solid state & materials science (1359-0286). Vol. 20 (2016), 5, p. 299-307.
[Artikel, refereegranskad vetenskaplig]

This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is used for interfacial energies, Monte Carlo simulations together with cluster expansions based on DFT results for obtaining configurational free energies, and CALPHAD-type modeling for describing the thermodynamic properties of the adjoining bulk phases. An explicit case, vanadium doped cemented carbides, is chosen to illustrate the progress in the research field and the interfacial diagram, a complexion diagram, for the phase boundary WC(0001)/Co is constructed as function of temperature and chemical potentials.

Nyckelord: complexion; interfacial phase diagram; density functional theory; thermocalc; cemented carbides; doping; grain growth

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Denna post skapades 2016-01-07. Senast ändrad 2017-06-28.
CPL Pubid: 230049


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