A thermodynamic database of the Ni-Mo-Re system

Abstract

Thermodynamic databases are essential prerequisites for developing advanced materials, such as Ni-based superalloys. The present work collects a large amount of experimental and first-principles calculation data concerning the thermodynamics and phase diagrams of the Ni-Mo-Re system, based on which the thermodynamic properties of the ternary and its binary sub-systems Ni-Mo and Mo-Re are assessed by means of the CALculation of PHAse Diagrams (CALPHAD) approach. The thermodynamic database containing all model parameters is established and most experimental data are reproduced satisfactorily. The present work demonstrates the use of the CALPHAD method as a practical appliance in the toolbox of materials informatics to analyze and discriminate various types of data by thermodynamic modeling and then produce more useful data in wider ranges of compositions and temperatures by computational predictions.

Keywords

Ni-Mo-Re / first-principles calculations / thermodynamic modeling / CALPHAD