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Abstract

The empirical thermodynamic models stored in the so called CALPHAD databases, describe the temperature dependence of Gibbs energy of phases and its derivatives with respect to temperature composition and pressure The Sapiens project creates a methodology where first-principles energetics calculated from the density functional theory (DFT) is incorporated, which allows to trace, separately, the different contributions as phonons, electronic excitations, magnons, etc. giving in this way physical meaning to the parameters of the models. The methodology also extends the model to properties like strain tensors, which are mandatory in microstructure simulations. DFT calculated as well as experimental determined quantities are stored in repository databases envisaging cooperation with the Material Genome Initiative (MGI) as launched by NIST. Open software is created in order to handle the new models keeping the spirit of the recently created new discipline Integrated Computationals Materials Engineering (ICME).

The Sapiens Project extends to international cooperation, and recently a workshop on unaries was organized together with the advanced study group modeling (MPIE). The development of the Sapiens project and its broad perspective on understanding and, as a consequence, its impact on designing new materials will be reported.