On the Bi–Ni system. Ab initio calculations and thermodynamic remodeling

Abstract

Phase diagrams are important part of materials science and technology. The Calphad method, which couples experimental information and computer calculations, allows for calculation phase diagrams and information that is necessary for technological processes. However, to obtain a reliable information from calculation the trustable database is necessary. A new thermodynamic database for a binary Bi–Ni system is proposed in this work. The database was prepared based on newest experimental information that was not included into previous optimizations of Bi–Ni system. A good agreement between modeling and experiment was found thus a proposed description can be used for further calculations of multi-components systems.