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

TL;DR

This paper presents a comprehensive method combining DFT, Monte Carlo simulations, and CALPHAD modeling to construct complexion diagrams for phase boundaries in doped cemented carbides, exemplified by vanadium-doped WC/Co interfaces.

Contribution

It introduces a first-principles based approach to calculate interfacial phase diagrams, advancing understanding of interface stability in doped cemented carbides.

Findings

Constructed a complexion diagram for WC(0001)/Co interface.

Demonstrated the integration of DFT, Monte Carlo, and CALPHAD methods.

Provided insights into phase stability as a function of temperature and chemical potentials.

Abstract

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.