Ab-initio simulation of influence of shortrange ordering carbon impurities on the energy of their dissolution in the FCC-iron

Автор: Ridnyi Yaroslav Maksimovich, Mirzoev Aleksander Aminulaevich, Mirzaev Dzhalal Aminulovich

Журнал: Вестник Южно-Уральского государственного университета. Серия: Математика. Механика. Физика @vestnik-susu-mmph

Рубрика: Физика

Статья в выпуске: 2 т.5, 2013 года.

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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 doublelayer antiferromagnetic states (AFMD) of FCC-iron.

Wien2k, firstprinciple simulation, fcc-iron, carbon impurity

Короткий адрес: https://sciup.org/147158764

IDR: 147158764

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