Dear Colleagues,
A 14 months postdoctoral position is available at the PIIM Laboratory,
Aix-Marseille University, in the framework of the WHeSCI project
(http://piim.univ-amu.fr/amidex/whesci) funded by the A*MIDEX foundation
(https://amidex.univ-amu.fr). The appointed candidate will participate
in the development of models based on DFT data and statistical
thermodynamics in order to describe the behavior of hydrogen on tungsten
surfaces depending on the temperature and the pressure.
Tungsten is one of the main plasma-facing components in the
International Thermonuclear Experimental Reactor ITER
(https://www.iter.org). However, the behavior of implanted hydrogen
isotopes in tungsten is nowadays not fully understood. In this project,
we specifically aim to provide a detailed and systematic DFT
investigation of the adsorption of hydrogen on the (110) and (100)
surfaces of tungsten. Based on DFT calculations, we very recently
determined the H/W coverage ratio at the saturation limit and at zero
temperature [1]. Based on phonon calculations, we would like to build a
thermodynamic model to determine the coverage ratio depending on the
pressure and the temperature, which will be made in collaboration with
experimentalist colleagues working in SANDIA National Lab, Livermore, USA.
The recombination mechanisms of hydrogen at the surface and the
corresponding activation barriers to form H2 are dependent on the
coverage ratio of hydrogen on the surface. This task is currently led by
a PhD student in our Lab for whom additional mentoring would be
necessary. The thermodynamic model of the surface will enable to
determine the coverage ratio and the corresponding activation barrier to
form molecular hydrogen depending on the experimental conditions, which
are the one met during TPD experiments. These data will be implemented
in the Macroscopic Rate Equations codes MHIMS and HIIPC, and also in an
Object Kinetic Monte-Carlo code intended to produce simulated TPD
spectra for implanted hydrogen in tungsten. Comparison with experimental
TPD data recorded in the PIIM Lab is also planned in the framework of
the project.
The candidate will be experienced with supercomputing environments, have
a good knowledge and experience with periodic DFT implemented in
plane-waves, a good knowledge and experience of modeling surface
phenomena and a good background in statistical thermodynamics. A strong
overall knowledge of physical chemistry methods to tie together many
realms of data and scale (microscopic to macroscopic) is desired along
with the capacity to collaborate with experimentalists. We are
specifically looking for a candidate being fully independent and being
able to work with / to mentor PhD student(s). Strong English skills are
desired along with programming skills in a scripting language such as
bash or python to organize and analyze large amounts of data.
The deadline for applying is set to April 20th, 2018.
Position available starting from October 1st, 2018.
Contact: [log in to unmask]
[1] Z. A. Piazza, M. Ajmalghan, Y. Ferro and R. D. Kolasinski, Acta
Materialia, 145 (2018) 388-398 - Saturation of tungsten surfaces with
hydrogen: a density functional theory study complemented by low energy
ion scattering and direct recoil spectroscopy data
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