Carbon Impurities in Paramagnetic FCC Iron: Ab Initio Simulation of Energy Parameters

Authors

  • Yaroslav Maksimovich Ridnyi Author
  • Aleksander Aminulaevich Mirzoev Author
  • Dzhalal Aminulovich Mirzaev Author

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
    Post-graduate Student, General and Theoretical Physics Department
  • Aleksander Aminulaevich Mirzoev
    Dr. Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department
  • Dzhalal Aminulovich Mirzaev
    Dr. Sc. (Physics and Mathematics), Professor, Department of Physical Metallurgy and Material Science

Published

2015-03-23

Issue

Vol. 7 No. 2 (2015)

Section

Physics