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Portail > Offres > Offre UMR5253-MARDOU-005 - H/F PostDoc Criblage d'électrolytes solides pour batteries

M/F PostDoc High-throughput DFT screening of solid-state electrolytes for batterie

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : lundi 30 janvier 2023

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General information

Reference : UMR5253-MARDOU-005
Nombre de Postes : 1
Workplace : MONTPELLIER
Date of publication : Monday, January 9, 2023
Type of Contract : FTC Scientist
Contract Period : 18 months
Expected date of employment : 15 February 2023
Proportion of work : Full time
Remuneration : from 2830€ per month (before taxes) - Adjustable according to experience
Desired level of education : 5-year university degree
Experience required : 1 to 4 years

Missions

- Collaborative work with members of the RS2E (french network on electrochemical energy storage) and more specifically with people involved in the BATMAN
project of the PEPR Batteries
- Local coordination (meeting organization, training of PhD, Master styudents ...)
- Development of an efficient computational strategy in link with the AI tools

Activities

-DFT calculations of electrolytes (bulk, surfaces) and electrolyte/electrode interfaces.
Creation of a database for AI
Writing of propossal / reports

Skills

PhD in computational material science
Basic knowledge of solid state electronic structure
Python

Work Context

his project falls in the frame of the RS2E network and is funded by the ANR through the PEPR Batteries

Constraints and risks

--No risk except those link with computer work

Additional Information

Over the past decade, a large number of solid-state compositions were examined as potential candidates for All-Solid-state-Batteries. Based on their good ionic conductivity, several compounds such as LGPS or LLZO have emerged. However it now appears that conductivity is not a sufficient criterion, and that the interfaces stability is even more important. In particular the interface with metallic Li is vital since it is the place where the detrimental dendrite formation occurs. The interfaces may be unstable due to chemical reactivity or to mechanical constraints. In this task we will mainly focus on the latter, by performing DFT calculations on hundreds of solid-state electrolyte structures facets. High-throughput screening will be made using AI tools by targeting a series of descriptors, such as lattice mismatch or the surface energy.
Stability windows will be assessed based on thermodynamic calculations. It is worth noting that the corresponding structures may not be considered as the main
electrolyte, but that they can also play a role of buffer between the electrolyte and the Li metal. In such cases, the properties of both interfaces have to be screened and optimized.

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