Generic CALPHAD

Scientific goals:

The scientific goals are to contribute to the new generation of thermodynamic databases by e.g. developing methods to assess descriptions of unaries down to 0 K and performing assessments of binaries and ternaries using these new unaries and the new magnetic model. The scientific challenge is to integrate ab initio and Calphad methodology to create the best way to develop unary descriptions, and to develop a model able to describe also the amorphous state of the liquid.

Industrial goals:

The industrial goals are to describe the industrially most important system forming the basis for materials design. These new and improved materials will be used to improve the applications of the alloys e.g. making it possible to use the materials in more harsh environments and with better performance. This will save money and time and create new application areas for these new superior materials.

Methods:

The extended Calphad approach, i.e. making use of ab initio data and methods in addition to experimental data, will be applied. It is important to collaborate internationally and most importantly to reach an agreement on the set of unaries to be recommended for use to build binaries and ternaries and form the basis for the new generation of databases. We will also need to collaborate with other groups to produce new experimental data when necessary. The most relevant systems for the Hero-m projects will be identified and the focus will be on those.