First Principles Calculations of the Interaction Energies of Carbon Atoms in the Antiferromagnetic Double-Layer 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 impurity, WIEN2k, LAPW method
Abstract
The possibility of using a model of the antiferromagnetic double-layer state (AFMD) to describe the properties of the paramagnetic FCC iron was tested by WIEN2k software package. The interaction energies of carbon atoms in FCC iron for the first four octathedral sites were calculated. The presence of attraction between the carbon atoms in the first and second coordination spheres contradicts the experimental results. The conclusion can be drawn that the model of AFMD state describing the paramagnetic FCC iron is not valid.
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 Solid State Physics
