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Master trainee: modeling staging in graphite, fr ... (No replies)
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Main target: compute by DFT the coupling parameters of various staging in graphite and valid them through Cahn-Hilliard continuous simulations
Context:
Li-ion batteries are based on ion transfer between the two electrodes. The anode material is chosen to allow the ion storage. It must be mechanically stable with or without the presence of the ions over many cycles. Li-ion batteries based on graphite anodes are common since many years, but all the phenomenons responsible for the performances of the battery are not all understood, particularly at the atomic scale. In addition, not only lithium but other species may be used to improve the battery efficiency.
Master trainee:
When the lithium or other species is entering the graphite, it is following a specific ordering (at least above a certain concentration) called staging. When the anode is full, every galleries are filled up (stage I). But when the concentration decreases, only a gallery over two (stage II) or a gallery over three (stage III) are filled up, at least locally [1]. It is possible to reproduce the staging characteristics with a continuous model based on a Cahn-Hilliard model and a well chosen description of the free energy [2]. The purpose of the master trainee is to compute the parameters of the Cahn-Hilliard model for lithium in graphite via density functional theory calculations. Then, obtained values will be compared with the one available in the literature to valid the DFT approach. In a second phase, other ions like sodium may be calculated and staging evolution tested with the Cahn-Hilliard simulator.
The candidate should be motivated by the computational physics and be aware of the density functional theory. The location of the Master trainee is at CEA Grenoble in France in the lab of T. Deutsch under the supervision of P. Pochet and D. Caliste. The duration of the trainee is 6 months with a possible start between April and June 2020.
[1] S. Krishnan et al. Applied Physics Letters 103 (25), 251904 (2013)
[2] M. Chandesris et al. J. Phys. Chem. C 123, 38, 23711-23720 (2019)