Ab-initio simulation of influence of short-range ordering carbon impurities on the energy of their dissolution in the FCC-iron

Ya. M. Ridnyi   ; A. A. Mirzoev   ; D. A. Mirzaev

Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 5 (2013) no. 2, pp. 108-116

Résumé

The first principle simulation of equilibrium structure and FCC-iron characteristics was carried out by the software package WIEN2k. The optimal parameters which allow building the most accurate model were generated. Energies of dissolution of carbon atoms, their relative positions and the contribution of the elastic effects to the energy of system were calculated for non-magnetic (NM) and double-layer antiferromagnetic states (AFMD) of FCC-iron.

Détail

Keywords: irst principle simulation; FCC-iron; carbon impurity; WIEN2k.

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