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

Thermodynamic Calculation of Phase Equilibria in As-Fe-In Ternary System Based on CALPHAD Approach

“…The accuracy for InAs, AsFe binary compounds are well supported by the experimental data and the first-principles calculations. 14,15) At this temperature, the InAs compound is in equilibrium with the As 2 Fe, AsFe and AsFe 2 , while (Fe) is not stable in contact with the InAs, which is consistent with the one obtained from the Miedema's estimation of the formation energy of compound. 12) Though the identification of the types of the compounds formed at the Fe/InAs interface requires the diffusion path between Fe/InAs diffusion couples to be investigated in detail, the reaction is expected not to proceed substantially at this low temperature.…”

“…First we presented the thermodynamic modeling of the Fe-In binary edge system. Then, by utilizing the models for AsIn 15) and As-Fe 14) systems, the liquidus surface and the invariant reactions were calculated. The special attention was directed to the isothermal sections at 300 K and 450 K, which are critically relevant to the fabrication process of Fe/InAs hybrid structure.…”

“…As already mentioned, the binary As-In and As-Fe systems have been subjected to the detailed thermodynamic assessments. 14,15) In this study, we perform the modeling for the Fe-In binary system.…”

“…Although the InAsAsFe section was supposed to consist of a simple eutectic pseudobinary system with the eutectic reaction, it was pointed out that there possibly exists the huge liquid miscibility gap extending from the binary Fe-In system into ternary. 23) For the calculation of the ternary system, we employed the thermodynamic descriptions of As-In 15) and As-Fe 14) binary edge systems in addition to the one for Fe-In system obtained in this study. As described above, there is only the experimental data on InAs-AsFe section available in this ternary system and, therefore, we assume no ternary solubility in the compounds and did not introduce any ternary parameters into the model for solution.…”

Effects of Residual Elements Arsenic, Antimony, and Tin on Surface Hot Shortness

“…[33] (a) In the Fe-Cu-As system, As has slightly negative effects on Fe activity a Fe compared with Cu. [35] However, the content of As in the liquid phase is low and the Fe fraction in the liquid could reach approximately 6 wt pct (Figure 10(a)), which is more than that in the Fe-Cu system. The activity of Fe could as a result of the negative deviation decrease slightly compared to that in Fe-Cu.…”