Ab initio Computer Simulation of Carbon–Carbon Interactions for Various Spacings in BCC and BCT Lattices of Ferrite and Martensite

Abstract

The ab initio computer simulation of lattice parameters and local structure distortions caused by interstitial carbon atoms in the iron-carbon system has been carried out using WIEN2k software. For the calculations, the full-potential method of linearized augmented plane waves (LAPWs) taking into account the generalized gradient approximation of PBE–GGA was used in a supercell of 54 iron atoms with periodic boundary conditions. The carbon dissolution energy has been found to be 0.85 eV for bcc iron, and 0.79 eV for bct iron. The carbon–carbon interaction energies in the ferromagnetic bct iron have been calculated. It has been found that accounting for tetragonal distortions considerably changes the interaction energy of carbon atoms in comparison with that of the bcc iron. Both the maximum degree of tetragonality of iron and the maximum attraction of carbon atoms have been observed for the case of carbon atoms placed in octahedral pores of the same type. If carbon atoms are in different types of octahedral pores, the tetragonal distortion of the lattice is weak. The obtained results are in good agreement with the Zener–Khachaturyan hypothesis and experimental data of Kurdyumov.