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.

Abstract

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