Ab-initio Simulation of Influence of Short-Range Ordering Carbon Impurities on the Energy of Their Dissolution in the 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:
first principle simulation, FCC-iron, carbon impurity, WIEN2k
Abstract
The first principle simulation of equilibrium structure and FCC-iron characteristics was carried out by the software package WIEN2k. The optimal parameters which allow building the most accurate model were generated. Energies of dissolution of carbon atoms, their relative positions and the contribution of the elastic effects to the energy of system were calculated for non-magnetic (NM) and double-layer antiferromagnetic states (AFMD) of FCC-iron.
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
