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A Thermodynamic Model for Representation Reaction Abilities of Structural Units in Full Composition Range of Fe–Si Binary Melts Based on the Atom–Molecule Coexistence Theory
Author(s) -
Yang Xuemin,
Zhang Meng,
Li Pengcheng,
Li Jinyan,
Zhang Jian
Publication year - 2013
Publication title -
steel research international
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.603
H-Index - 49
eISSN - 1869-344X
pISSN - 1611-3683
DOI - 10.1002/srin.201200181
Subject(s) - binary number , atom (system on chip) , activity coefficient , thermodynamics , silicon , molecule , composition (language) , mass action law , coexistence theory , range (aeronautics) , atmospheric temperature range , materials science , chemistry , metallurgy , organic chemistry , physics , linguistics , arithmetic , mathematics , philosophy , niche , biochemistry , aqueous solution , computer science , composite material , embedded system
A thermodynamic model for calculating the mass action concentrations of structural units in Fe–Si binary melts based on the atom–molecule coexistence theory, i.e., the AMCT– N i model, has been developed and verified through comparing with the reported activities of both Si and Fe in the full composition range of Fe–Si binary melts at temperatures of 1693, 1773, 1873, and 1973 K from the literature. The calculated mass action concentration N Si of free Si or N Fe of free Fe in the full composition range of Fe–Si binary melts has a good 1:1 corresponding relationship with the reported activity a R,Si of Si or a R,Fe of Fe relative to pure liquid Si(l) or Fe(l) as standard state. The calculated mass action concentration N Si of free Si has a good corresponding relationship with the calculated activity a %,Si of Si referred to 1 mass% of Si as standard state as well as the calculated activity a H,Si of Si relative to the hypothetical pure liquid Si(l) as standard state. The calculated activity a %,Si or a H,Si of Si is much greater than the calculated mass action concentration N Si of free Si in Fe–Si binary melts. The reaction abilities of both Si and Fe show a competitive or coupling relationship in Fe–Si binary melts at the above‐mentioned four temperatures. The calculated mass action concentrations N i of six structural units as Fe, Si, Fe 2 Si, Fe 5 Si 3 , FeSi, and FeSi 2 cannot show the linear relationship with the calculated equilibrium mole numbers n i in 100‐g Fe–Si binary melts simultaneously. A spindle‐type relationship between the calculated mass action concentration N i and the calculated equilibrium mole number n i of FeSi and FeSi 2 in Fe–Si binary melts has been found.