“…The solution energy for Fe-C system has been evaluated by first principles calculation in many papers. [2][3][4][5][6][7][8][9] The solution energy, ΔE, is also dubbed as solution enthalpy or formation enthalpy and ΔE for Fe-C system which consists of n iron atoms and 1 carbon atom is expressed as…”
Section: Solution Energymentioning
confidence: 99%
“…Recently many papers report that energy of Fe-C system with carbon atom at O site and T site is evaluated by the first principles calculation, and it is found that O site has a lower energy and is a stable site for carbon atoms in the case of relatively low carbon content. [2][3][4][5][6][7][8][9]25) (Ruda et al 46) showed that T site has a lower energy than O site with EAM potential, but made a correction later, 47) which will be explained in detail at section 6 later.). However some issues are not solved yet.…”
Section: Occupation Site Of Carbon Atom In Martensitementioning
“…The solution energy for Fe-C system has been evaluated by first principles calculation in many papers. [2][3][4][5][6][7][8][9] The solution energy, ΔE, is also dubbed as solution enthalpy or formation enthalpy and ΔE for Fe-C system which consists of n iron atoms and 1 carbon atom is expressed as…”
Section: Solution Energymentioning
confidence: 99%
“…Recently many papers report that energy of Fe-C system with carbon atom at O site and T site is evaluated by the first principles calculation, and it is found that O site has a lower energy and is a stable site for carbon atoms in the case of relatively low carbon content. [2][3][4][5][6][7][8][9]25) (Ruda et al 46) showed that T site has a lower energy than O site with EAM potential, but made a correction later, 47) which will be explained in detail at section 6 later.). However some issues are not solved yet.…”
Section: Occupation Site Of Carbon Atom In Martensitementioning
“…Как упоминалось выше, энергии C-C взаимодействия были получены с использованием первопринципного моделирования [3][4][5][6] (см. таблицу).…”
Section: вычисление активности углерода в оцк-железеunclassified
“…Подробный обзор взаимодействий между атомами углерода в ОЦК-железе приведен в [6]. Из-за низкой растворимости углерода в α-железе (менее 0,02 ат.…”
Section: Introductionunclassified
“…Он определил энергию взаимодействия ближайших соседей углерода в железе (E CC = 1,54 эВ), используя квантовохимическую теорию активности. Это значение согласуется с энергией E CC = 1,78 эВ, полученной в [6]. В работах [2][3][4][5] получены очень различные значения энергии С-С взаимодействия в ОЦК-железе с использованием методов первопринципного компьютерного моделирования и псевдопотенциального прибли-…”
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