Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

This paper is dedicated to the Calphad modelling of Cr–Fe–Nb–Sn–Zr quinary system. In previous papers, thermodynamic Cr–Nb–Sn–Zr quaternary system, Fe–Sn–Zr and Fe–Nb–Zr ternary systems as well Fe–Nb binary system were carried out. Since no experimental data available for Cr–Fe–Sn Fe–Nb–Sn systems, new partial isothermal sections have been measured at 1073K 973K, respectively. addition these data, Density Functional Theory (DFT) calculations are performed in order determine formation enthalpies stable metastable ordered compounds. At last, Special Quasirandom Structures (SQS) method used together with DFT calculate mixing enthalpy A2 (bcc) solid solution. Finally, calculated jointly those from literature input Cr–Fe Cr–Fe–Nb, Cr–Fe–Sn, Cr–Fe–Zr systems. The then combined into a database which application examples provided.