Journal of Materials Science, Vol.54, No.16, 11304-11319, 2019
Thermodynamic assessment of the Ni-Te system
A thermodynamic assessment of the Ni-Te system has been performed using the Calphad method, based on experimental data available in the literature. The proposed description has been developed for use in the modeling of fission-product-induced internal corrosion of stainless steel cladding in Generation IV nuclear reactors. DFT calculations were performed to obtain 0 K properties of solid phases to assist the thermodynamic optimization. The ionic liquid two-sublattice model was used, and most solution phases were modeled using interstitial metal sub-lattices. With a strict number of parameters, the resulting description satisfactorily reproduces all thermodynamic properties and high-temperature phase transitions. The metastable miscibility gap in the Ni-rich liquid that is experimentally suggested is not present in the final description. The phase exhibits a metastable order-disorder transition between the CdI2 and NiAs types of interstitial nickel distribution. The CdI2 prototype is the stable space group at room temperature. Low-temperature ordering phase transitions have been disregarded in this description, since they are not of interest to the application of corrosion in nuclear reactors.