Energetic stability of solute–carbon–vacancy complexes in bcc iron

The strong binding between a vacancy and carbon in bcc iron plays an important role in the evolution of radiation-induced microstructure. Our previous ab initio study points to the fact that the vacancy–carbon (V–C) pair can serve as a nucleus for the solute-rich clusters. Here, we continue the ab initio study by considering the interaction of mixed solute clusters (Mn, Ni and Si) with the V–C pair, and the interaction of typical alloying elements of Fe-based steels (i.e., Mn, Ni, Cu, Si, Cr and P) with di-carbon–vacancy pair (V–C2). We have identified the sequence of growth of Ni, Si and Mn solute-rich clusters nucleating on the V–C pair. The mixed-solute–V–C configurations are found to be less stable clusters than pure-solute–V–C clusters with the energy difference up to 0.22 eV per four atoms. The V–C2 pair is found to be as strong nucleation site for the solute-rich clusters as the V–C pair. Only Si solute atom stands out from the trend showing a weaker affinity to the V–C2 complex by 0.09 eV compared to the attraction to the V–C pair. The overall results point to the importance of taking into account the existence of both V–C and V–C2 complexes in studying the formation of solute-rich clusters in Fe-based steels for nuclear applications.