Effect of magnetic disorder on Cr interaction with 1/2⟨111⟩ screw dislocations in bcc iron

摘要

We investigate how the magnetic state influences the interaction of Cr substitutional impurities with ½⟨111⟩ screw dislocations in bcc Fe via density functional theory (DFT). We compare the paramagnetic state, modeled with a non-collinear disordered local moment (DLM) model, with the ferromagnetic state. In a previous work Casillas-Trujillo et al., Phys. Rev. B 102, 094420 (2020), we have shown that the magnetic moment and atomic volume landscape around screw dislocations in the paramagnetic state of iron are substantially different from that in the ferromagnetic state. Such a difference can have an impact in the formation energies of substitutional impurities, in particular, magnetic solutes. We investigate the formation energies of Cr solutes as a function of position with respect to the screw dislocation core, the interaction of Cr atoms along the dislocation line, and the segregation profile of Cr with respect to the dislocation in paramagnetic and ferromagnetic bcc iron. Our results suggest that with increasing temperature and connected entropic effects, Cr atoms gradually increase their occupation of dislocation sites, close to twice the amount of Cr in the DLM case than in the ferromagnetic case, with possible relevance to understand mechanical properties at elevated temperatures in low-Cr ferritic steels in use as structural materials in nuclear energy applications.