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TERATEC 2016 Forum
Workshop 6 - Wednesday, June 29 from 14:00 to 17:30
High Performance Integrated Computational Materials Engineering

Thermodynamics of Metastable Phases
Christophe SIGLI, Senior Scientist in Physical Metallurgy, CONSTELLIUM

Abstract : The simulation of a phase transformation kinetics requires, among other things, the knowledge of the free energy of each phase involved in this transformation. While these energies can be easily measured for stable phases, they are much more difficult to access experimentally for metastable phases. A metastable phase generally appears briefly in a transformation because its interface energy with the parent phase is low and its nucleation is favored.

The Ab initio density-functional theories (DFT) are used to predict the free energy of these phases. While the zero Kelvin temperature calculations require a relatively modest number of calculation cores, the prediction of the temperature dependence of the free energy requires much more cores especially if the structure of the phase is complex.  The open source code Quantum Espresso is used for the DFT calculations. The code is well suited for massive parallel calculations. Some examples will be presented.

Bio : Christophe Sigli is a Senior Scientist in Physical Metallurgy at the Constellium Technology Center. He has developed several software packages in order to simulate microstructure evolution during aluminum alloy processing as well as the resulting physical and mechanical properties.  He has in particular developed a thermo-kinetics package dedicated to the microstructure simulation during solidification and heat treatments. He is using the ab initio density functional theory code Quantum Espresso to predict unknown properties of phases or unknown interactions between elements.

He received the “Sainte-Claire Deville” Medal from the French Society for Metallurgy and Materials (SF2M) awarded for work with a significant impact on the understanding of microstructure-property relationships as well as the ICAA (International Conference on Aluminum Alloys) senior award for "his many distinguished contributions to the progress in Aluminum Science".

Academic Qualifications:
- 1982: Engineering degree, École Nationale Supérieure de Chimie de Paris, France
- 1986 : PhD, Henry Krumb School of Mines, Columbia University, New York, USA


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