Interaction of sulfur with impurities in bcc iron

Abstract

Abstract In this work, the modeling of the sulfur interaction with substitutional impurities (Mn, P) and interstitial (C) has been carried out. All calculations were performed using the density functional theory in the WIEN2k software package. For the first two coordination spheres, there is a strong repulsion between carbon and sulfur, but in the third relative position, a slight attraction arises between the atoms. When sulfur interacts with manganese, attraction occurs only for the first coordination sphere, while the dissolution energy of both manganese and sulfur decreases. In the case of the S-P interaction, the binding energy is negative, and the dissolution energy of both sulfur and phosphorus decreases for all configurations, although the distance between phosphorus and sulfur increases. It can be assumed that the presence of phosphorus leads to the accumulation of sulfur in the material.