Ya. M. Ridnyi, A. A. Mirzoev, D. A. Mirzaev, “Ab-initio simulation of dissoilution energy of carbon atom in the paramagnetic state of FCC-iron”, Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 2014, Volume 6, Issue 3,Pages <nobr>86

This article is cited in 2 papers

Physics

Ab-initio simulation of dissoilution energy of carbon atom in the paramagnetic state of FCC-iron

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

South Ural State University

Abstract: Ab-initio simulation of an equilibrium structure and FCC-iron characteristics was carried out using the WIEN2k software package. The dissolution energy of a carbon atom in the paramagnetic states of FCC-iron was calculated according to statistical methods, obtaining the result of $0,25\pm0,09$ eV.

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

UDC: 669.112.227.1:538.915

Received: 19.05.2014