Phase diagram of the Fe-Sn-Zr system at 800 °C

Thermodynamic modelling of the Fe–Sn–Zr system based on new experiments and first-principles calculations

“…Our thermodynamic modelling of the Fe-Sn-Zr system is in good agreement with the measurements performed by Nieva et al [62,64], Savidan et al [63] and our own measurements as shown in Figure 11 to 14. Some of the slight differences observed between the isothermal sections at 800 °C and 900 °C [62] toward Sn-poorer composition were reproduced in our modelling.…”

“…The calculated isothermal sections at 1000 °C and 1350 °C show that the W5Si3 structure is stable in good agreement with experimental measurements. Moreover, at 900 °C, the calculated isothermal section is in good agreement with the experimental isothermal section provided by Nieva et al [62,64].…”

“…In addition, Savidan et al [63] solved the N phase structure. At last, Nieva et al [64] determined the isothermal section at 800 °C of this system. Very recently, Calta et al [18] solved the structure of the Hf9Fe4Sn10 compound and have noted several similarities between the structures of the Fe-Sn-Zr and Fe-Sn-Hf ternary compounds.…”

“…At first, note that the phase equilibria determined by Nieva et al [62,64] and Savidan et al [63] were considered. The formation enthalpies of the ternary intermetallic phases were fixed at the values computed by DFT, the entropic terms of the FeSn2Zr6 (θ),…”

“…DFT calculated formation enthalpies of the Mn5Si3 and W5Si3 end-members Calculated isothermal section at 800 °C of the Fe-Sn-Zr system compared to experimental data of Nieva et al[62,64].…”