Computational chemistry: Molecular simulations of the He / Ne diffusion in iron oxide
18 months postdoctoral position is opened at the Institut de Physique Nucléaire d’Orsay 91340 (IPNO – Univ. Paris-Sud, France) under the supervision of Dr. Jerome Roques and Cécile Gautheron (GEOPS – Univ. Paris-Sud)
Starting date: January 2015
The candidate will be involved in the simulation of the He/Ne diffusion in iron oxide with theoretical approaches. Strong interaction with experimentalists is foreseen.
The successful candidate must have strong experience in periodic-DFT calculations to investigate:
(1) He / Ne diffusion in iron oxide bulk (investigation of the interstitial sites, activation energies to overcome barriers from one site to another one (using the NEB approach), He diffusivity by kinetic Monte Carlo approach, …)
(2) He / Ne interactions with the iron oxide surfaces.
A good communication skill, both with theoreticians and experimentalists is required.
The candidate should not have worked as postdoc after her/his PHD. The net salary (grant) is around 2100 euros/month.
Review of applications will begin immediately and continue until the position will be filled. Interested candidates should send a CV, a motivation letter and two reference persons to J. Roques (roques@ipno.in2p3.fr).
Key words: DFT, periodic calculations, VASP, Kinetic Monte-Carlo, surface, bulk, diffusion
