Carbon Impurities in Paramagnetic FCC Iron: Ab Initio Simulation of Energy Parameters
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 impurity, WIEN2k, method LAPW
Abstract
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.
Author Biographies
Yaroslav Maksimovich Ridnyi, South Ural State University
Post-graduate Student, General and Theoretical Physics Department
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
