The Model of Decomposition of a Fe–Cu Alloy with Concentration-Depending Interatomic Interactions

Resumo

The thermodynamics and kinetics of decomposition of a Fe–Cu alloy are investigated in the context of a simple ab initio parameterization model taking into account the concentration dependence of the magnetic contribution to the free energy. It is shown that taking into account a difference between the short-range and long-range magnetic orders near the Curie temperature is very important for calculating the solubility of copper in iron. The solubility of copper in bcc iron and the stability limit of a homogeneous state (physical spinodal) are evaluated via the kinetic Monte Carlo method. The impact of structural defects (dislocations and grain boundaries) on these curves, as well as on the kinetic time–temperature—transformation (TTT) diagram, is also discussed.