A. A. Mirzoev, Ya. M. Ridnyi, A. V. Verkhovykh
ABSTRACT
Using the WIEN2k package we simulate equilibrium structures and properties of the ternary systems Fe–X–C (X = Si, P, S, Cr, Mn). Modeling is performed using one of the most precise methods of density functional theory: full-potential linearized augmented plane-wave method (FLAPW) with the generalized gradient approximation (PBEEGGA) for exchange correlation potential. We analyze the magnetic structure of Fe–X–C alloys and the interactions between carbon and impurity atoms at different distances. We find that in all three coordination shells Si, P, and Cr have a repulsive interaction with C atoms. The same behavior is observed for S in the first two coordination shells, though in the third coordination environment S slightly attracts carbon atoms. In case of Mn we find that the interaction between C and Mn, located in the first two coordination shells, is attractive, which decreases the dissolution energies of both C and Mn.
KEYWORDS:
ab initio modeling, bcc iron, carbon impurities, WIEN2k
DOI: 10.1134/S0235010619010134