First-principles derived complexion diagrams for phase boundaries in doped cemented carbides
Artikel i vetenskaplig tidskrift, 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.

doping

thermocalc

interfacial phase diagram

cemented carbides

complexion

density functional theory

grain growth

Författare

Sven Johansson

Chalmers, Fysik, Material- och ytteori

Göran Wahnström

Chalmers, Fysik, Material- och ytteori

Current Opinion in Solid State and Materials Science

1359-0286 (ISSN)

Vol. 20 5 299-307

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1016/j.cossms.2016.05.009

Mer information

Skapat

2017-10-07