Interaction of Phosphorus with Impurity Atoms in BCC Iron

Abstract

The paper presents the results of modelling of phosphorus interaction with substitutional (Cr, Mn, P) and interstitial (C) impurity atoms in bcc iron in the framework of density functional theory using WIEN2k software. It is found that a repulsion exists of a phosphorus atom in the three first spheres of coordination of carbon, chromium and phosphorus atoms, while for manganese such repulsion of phosphorus takes place only in the second sphere. This repulsion is a consequence of an abrupt change of magnetic moment of manganese atom, so the solution energy of phosphorus almost does not change. On the contrary, chromium decreases phosphorus solubility in iron, in agreement with other data.