To understand the thermodynamic characteristics of the melting process for high manganese twinning-induced plasticity steel, the activity coefficient of FeO in molten slag of MnO-CaO-SiO 2 -FeO-MgO slag system with up to 52 mass% MnO was measured at 1450°C by the experiments of the iron equilibrium between liquid silver and molten slag under the mixed gas atmosphere of CO, CO 2 and Ar. The effects of MnO, FeO and the basicity on the activity coefficient of FeO in molten slag were discussed. The relationships between the activity coefficients of FeO, the concentrations of FeO and MnO and the basicity ((mass% CaO + mass% MgO)/mass% SiO 2 ) were investigated by the regression analysis method. The results show that the activity coefficient of FeO was proportional to the reciprocal of FeO concentration, and increased slightly with the increasing MnO, but slowly decreased by increasing the basicity under the research conditions.
Theoretical investigations were performed to study on alloying stability, and electronic structure of (AlCu 3 , AlCu 2 Zr and AlZr 3 ). The results show that the lattice parameters obtained after full relaxation of crystalline cells are consistent with experimental data, and these intermetallics have a strong alloying ability and structural stability due to the negative formation energies and the cohesive energies. The further analysis find out that single-crystal elastic constants at zero-pressure satisfy the requirement of mechanical stability for cubic crystals. The calculations on Poisson's ratio show that AlCu 3 is much more anisotropic than the other two intermetallics. In addition, calculations on densities of states indicates that the valence bonds of these intermetallics are attributed to the valence electrons of Cu 3d states for AlCu 3 , Cu 3d and Zr 4d states for AlCu 2 Zr, and Al 3s, Zr 5s and 4d states for AlZr 3 , respectively; in particular, the electronic structure of the AlZr 3 shows the strongest hybridization.Keywords: intermetallic, first-principles, electron structure Przeprowadzono teoretyczne badania stabilności stopów i struktury elektronowej AlCu 3 , AlCu 2 Zr i AlZr 3 ). Obliczenia wskazują, że parametry sieci uzyskane po pełnej relaksacji komórek krystalicznych są zgodne z danymi eksperymentalnymi. Związki międzymetaliczne wykazują silną zdolność tworzenia stopów i stabilność strukturalną z powodu ujemnej energii tworzenia i energii spójności. Dalsze analizy wykazały, że stałe elastyczności pojedynczych kryształów przy zerowym ciśnieniu spełniają wymóg stabilności mechanicznej kryształów regularnych. Obliczenia współczynnika Poissona pokazują, że AlCu 3 posiada znacznie bardziej anizotropowe własności niż dwie pozostałe fazy mioędzymetaliczne. Ponadto, obliczenia gęstości stanów wskazują, że w tworzeniu faz międzymetalicznych biorą udział elektrony walencyjne odpowiednio: Cu na powłoce 3d dla AlCu 3 , Cu na 3d i Zr na 4d dla AlCu 2 Zr, oraz Al na 3s, Zr na 5s i 4d dla AlZr 3 ), w szczególności struktura elektronowa AlZr 3 ) wykazuje najsilniejszą hybrydyzację.
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