In order to use all theoretical tools available for modeling Gibbs energies, a new type of CALPHAD Gibbs energy database is created and extended to include more elements such as Co, MN, Nb, Re, Ru, Ti, etc. These additional elements will be included by applying the new Sapiens methodology, firmly rooted on both first-principles calculations and experimental results. Physical contributions from different excitations (electronic, vibrational, magnetic) will be taken into account. This work will be performed as a worldwide cooperation effort, including for example NIST (National Institute for Standard and Technology), USA and NIAIST (National Institute of Advanced Industrial Science and Technology) and AIST, Japan.
As an extension to the original Sapiens project the Sapiens Mundi is incorporating the liquid phase description for all the pure elements. This will be performed with the help of Mark Asta and the ICAMS AMS department by molecular dynamics, as well as in cooperation with Alain Pasturel (CNRS, Grenoble). The aim is to derive thermophysical properties for the liquid phase from first principles approaches and then derive a parametric modeling of these properties to be extended to multicomponent systems. A strong emphasis will be put in the description of solution phases, using the CPA (Coherent Potential Approximation) method coupled to experimental data. Thermodynamic modeling in the new approach will also be extended to include elastic constants evaluated from first principles in collaboration with AMS. In March 2013 a workshop on unary phases was organized together with the Max-Planck Institute for Iron Research with the participation of foreign partners. The photo reports the 49 participants.
This project is supported by the International scheme of the strategic development fund of Ruhr-University Bochum.