ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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News on Iron and Chromium: DFT and CALPHAD meet at 0K and heat up to finite temperatures

Date: 18.07.2010
Place: Gordon Conference 2010 / High Temperature Materials, Processes, and Diagnostics, Boston, USA

Mauro Palumbo
Jean Crivello, Université de Paris, Jomdan, Paris, France
Taichi Abe, National Institute for Materials Science, Tsukuba, Ibaraki, Japan
Suzana Fries

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 of temperature not only incorporating the first-principles energetics but also taking 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 .

This work is part of a large project called SAPIENS where thermodynamic properties are create and reported in a open way, in an international cooperation modus.

A sustainable development of such a thermodynamic database allows rapid modeling tests, versatile validation to new experimental evidences improving predictive capability.

The elements starting this database are important for complex materials like steels for which modeling is a challenge. This work is purely academic and partially sponsored by a pool of Industries.

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