Ab-initio simulation of dissoilution energy of carbon atom in the paramagnetic state of FCC-iron
Authors
Yaroslav Maksimovich Ridnyi
South Ural State University
Aleksander Aminulaevich Mirzoev
South Ural State University
Dzhalal Aminulovich Mirzaev
South Ural State University
Keywords:
FCC-iron, first principle simulation, carbon impurities, WIEN2k, LAPW method
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 ± 0,09 eV
Author Biographies
Yaroslav Maksimovich Ridnyi, South Ural State University
Student
Aleksander Aminulaevich Mirzoev, South Ural State University
Dr. Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department
Dzhalal Aminulovich Mirzaev, South Ural State University
Dr. Sc.(Physics and Mathematics), Professor, Department of Physical Metallurgy and Material Science
