First-principles derived complexion diagrams for phase boundaries in doped cemented carbides
Journal article, 2016

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.



interfacial phase diagram

cemented carbides


density functional theory

grain growth


Sven Johansson

Chalmers, Physics, Materials and Surface Theory

Göran Wahnström

Chalmers, Physics, Materials and Surface Theory

Current Opinion in Solid State and Materials Science

1359-0286 (ISSN)

Vol. 20 5 299-307

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science


C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Condensed Matter Physics



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