The Fe Cr system: atomistic modelling of thermodynamics and kinetics of phase transformations
Abstract
To understand the behaviour of irradiated defects and kinetic pathways of micro-structural evolution in Fe-Cr alloys, we use a combination of density functional theory with statistical approaches involving cluster expansions and Monte Carlo simulations. A lowest negative mixing enthalpy is found at 6.25% Cr that is consistent with our DFT prediction of an ordered Fe 15Cr structure. At 50% Cr, it is found that the predicted enthalpy of formation is 4 times smaller than that calculated by the CPA approach. Thermodynamic and precipitation properties are then discussed in term of segregation between the Fe 15Cr and α-Cr phases and of vacancy-mediated kMC simulation. To cite this article: D. Nguyen-Manh et al., C. R. Physique 9 (2008).
- Publication:
-
Comptes Rendus Physique
- Pub Date:
- April 2008
- DOI:
- 10.1016/j.crhy.2007.10.011
- Bibcode:
- 2008CRPhy...9..379N