PhD thesis position on the modelling of magnetic materials
This 3-year project is expected to start from October 2020, at CEA-Saclay, France
(Service de Recherches de Métallurgie Physique, CEA, Université Paris-Saclay,
F-91191 Gif-sur-Yvette, France)

Modelling finite-temperature magnetic effects in Fe-based alloys

Steels are one of the most used materials for numerous technological applications. In Fe-based alloys, being the basis of ferritic and austenitic steels, several properties are strongly affected by magnetism. This is the case of not only the thermodynamics, but also the diffusion and clustering of point defects and solutes, as well as the microstructural evolution. At finite temperatures, there is an interplay between the magnetic excitations, lattice vibrations and the chemical interactions in the alloys. So far, a quantitative modelling of these coupled effects is still challenging and currently attracting extensive effort worldwide.

This thesis aims at developing a predictive modelling approach, based on ab-initio
electronic-structure calculations, to account for both chemical and magnetic variables explicitly, and the effect of lattice vibrations. The resulting approach will be used to investigate the effects of magnetic configurations in model Fe alloys, as functions of temperature. We will focus in the phase stability and atomic diffusion in rather concentrated alloys. A special attention will be paid in the co-influence between chemical and magnetic phase transitions. The effects of an external magnetic fied will also be determined and compared with recent experimental observations.

We are looking for a motivated candidate with solid background in materials science and / or
in solid state physics. Skills in programming and in atomistic-simulation methods will be an added-value.

Contact person :
Dr. Chu-Chun Fu
+33 6 14 30 53 59
chuchun.fu@