1 CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China; 2 Department of Metallurgy and Raw Materials, China Metallurgical Industry Planning and Research Institute,Beijing 100711, China
Critical assessment of mixing thermodynamic functions of Fe–Al binary melts based on atom–molecule coexistence theory
1 CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China; 2 Department of Metallurgy and Raw Materials, China Metallurgical Industry Planning and Research Institute,Beijing 100711, China
摘要 In order to further verify the accuracy and feasibility of the calculated mass action concentrations Ni of Al and Fe by the developed atom and molecule coexistence theory (AMCT) model, i.e., AMCT–Ni model, for representing activities aR;i of Al and Fe in Fe–Al binary melts reported in the first part of the serial studies, the molar mixing thermodynamic functions of Fe–Al binary melts over a temperature range from 1823 to 1973 K have been calculated based on Ni of Al and Fe as well as the effect of temperature on activity coefficients ci of Al and Fe as o ln ci=oT ? o lneNi=xiT=oT by the developed AMCT– Ni model, where T is absolute temperature and xi is the mole fraction of element i or compound i in metallic melts. The reported molar mixing thermodynamic functions of Fe–Al binary melts as well as the reported excess molar mixing thermodynamic functions of Fe–Al binary melts relative to ideal solution as a basis from the available literatures have been critically assessed and applied as criteria to verify the developed AMCT–Ni model. The effect of changing temperature on ci of Al and Fe, i.e., activity coefficient gradients o ln cAl oT and o ln cFe oT, which are two indispensable parameters to calculate the molar mixing thermodynamic functions of Fe–Al binary melts, can be accurately obtained by the developed AMCT–Ni model and expressed by the cubic polynomial functions. Not only the partial molar mixing thermodynamic functions of Al and Fe in Fe–Al binary melts but also the integral molar mixing thermodynamic functions of Fe–Al binary melts can be accurately calculated by the developed AMCT–Ni model. Furthermore, the excess partial and integral molar mixing thermodynamic functions of Fe–Al binary melts relative to ideal solution as a basis can also be precisely calculated by the developed AMCT–Ni model.
Abstract：In order to further verify the accuracy and feasibility of the calculated mass action concentrations Ni of Al and Fe by the developed atom and molecule coexistence theory (AMCT) model, i.e., AMCT–Ni model, for representing activities aR;i of Al and Fe in Fe–Al binary melts reported in the first part of the serial studies, the molar mixing thermodynamic functions of Fe–Al binary melts over a temperature range from 1823 to 1973 K have been calculated based on Ni of Al and Fe as well as the effect of temperature on activity coefficients ci of Al and Fe as o ln ci=oT ? o lneNi=xiT=oT by the developed AMCT– Ni model, where T is absolute temperature and xi is the mole fraction of element i or compound i in metallic melts. The reported molar mixing thermodynamic functions of Fe–Al binary melts as well as the reported excess molar mixing thermodynamic functions of Fe–Al binary melts relative to ideal solution as a basis from the available literatures have been critically assessed and applied as criteria to verify the developed AMCT–Ni model. The effect of changing temperature on ci of Al and Fe, i.e., activity coefficient gradients o ln cAl oT and o ln cFe oT, which are two indispensable parameters to calculate the molar mixing thermodynamic functions of Fe–Al binary melts, can be accurately obtained by the developed AMCT–Ni model and expressed by the cubic polynomial functions. Not only the partial molar mixing thermodynamic functions of Al and Fe in Fe–Al binary melts but also the integral molar mixing thermodynamic functions of Fe–Al binary melts can be accurately calculated by the developed AMCT–Ni model. Furthermore, the excess partial and integral molar mixing thermodynamic functions of Fe–Al binary melts relative to ideal solution as a basis can also be precisely calculated by the developed AMCT–Ni model.
Xue-min Yang,Jin-yan Li,Fang-jia Yan, et al. Critical assessment of mixing thermodynamic functions of Fe–Al binary melts based on atom–molecule coexistence theory[J]. Journal of Iron and Steel Research International, 2020, 27(3): 266-281.
2020, Vol. 27 
