Nonlinear physics and modern technology

Critical thermodynamic assessment and modeling of the Fe-Ni-S system

“…Figures 13 through 17 show that the extended modified quasichemical model for the liquid solution satisfactorily reproduces experimental iron and sulfur activity data. [25,27] It should be mentioned that any attempt to improve the agreement between calculations and the experimental data in Figures 13 through 17 through the use of ternary parameters results in a loss of good agreement with the phase-equilibrium data. It is also noteworthy that with no ternary parameters (that is, with all parameters in Table I set to zero), the agreement of the calculated iron and sulfur activities with the measured points is also just as good as in Figures 13 through 17, the correspondence being slightly better in some composition regions and slightly poorer in others.…”

“…Vaisburg et al [25] measured iron activities in the single-phase liquid region by an electromotive-force method using concentration cells at 1300°C. Hsieh et al [26] used a thermogravimetric method with H 2 /H 2 S/Ar gas mixtures to determine the equilibrium sulfur pressure of solid Fe-Ni-S samples between 700°C and 900°C.…”

“…14-Calculated iron potentials (expressed as equilibrium partial pressure of Fe gas) of the liquid phase at 1300°C together with experimental data from emf measurements [25] along the Ni 3 S 2 -Fe and FeS-Ni sections.…”

“…The ternary parameters in Table I were chosen mainly [13] Composition, At. Pct S F e N i Phase Experimental [13] Calculated Experimental [13] Calculated Experimental [13] 13-Calculated iron potentials (expressed as equilibrium partial pressure of Fe gas) of the liquid phase at 1300°C together with experimental data from emf measurements [25] for various nickel contents.…”

Thermodynamic modeling of the system As–Fe combined with first-principles total energy calculations

“…The thermodynamic modeling of the system As-Fe has been performed in Ref. [5] where the early experimental works for phase equilibria [11][12][13][14][15][16][17][18][19][20] and thermodynamic properties for the liquid [21][22][23][24] have been detailed. In addition to these data, we used in our present assessment heat capacity data of AsFe measured by Ref.…”