Carbon impurities in paramagnetic FCC iron: ab initio simulation of energy parameters

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

Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 7 (2015) no. 2, pp. 56-63

Résumé

Ab initio simulation of equilibrium structure and FCC-iron characteristics was carried out using WIEN2k software package. We propose a model that can realistically describe the paramagnetic state Fcc iron. Calculated the energy of dissolution of carbon and energy interaction between carbon atoms in fcc iron to the fourth configuration spheres. It is shown that in all spheres there is repulsion, and it is the highest in the second sphere and the lowest in the third coordination sphere.

Détail

Keywords: FCC-iron; first principle simulation; carbon impurity; WIEN2k; method LAPW.

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