ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Sustainable development of a thermodynamic steel database: physical properties

Thermodynamic models used in the so called CALPHAD databases, describe the temperature dependence of Gibbs energy of pure elements and its derivatives from room temperature to the melt. Thermodynamic properties calculated from the density functional theory (DFT) are mainly limited to 0 K. Our aim is to connect that ranges not only incorporating the first-principles energetics but also take into account different contributions to the heat capacity as phonons, electronic excitations, magnons, etc. giving in this way physical meaning for the coefficients expressing the temperature dependence. The goal is to model unaries and binaries elements and systems relevant to steels.

Description of the heat capacity of Cr for different models.

The methodology is also applied to complex phases testing new models which can be compared to experimental data that is stored and well documented. We envisage to have versatile and more predictive databases. The software for calculations and optimization will be based in Lukas programs in collaboration with NIST. The idea is to have all the work public and interactive. The name of this action is SAPIENS and it calls for international cooperation.

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