Job title: Postdoc – Computational Material Science

Type of position: PostDoc position

Important expertise: Computational Material Science, Molecular Modelling, Ab-initio methods, Density Functional Theory (DFT), Molecular dynamics (MD), and computational chemistry software packages.

The context: Gemmate Technologies participates in collaborative research projects funded by European Commission where the next generation of rechargeable Li-ion batteries are developed (Si-DRIVE, MODALIS2, SOLiDIFY). The technology encompasses polymer/ionic liquid electrolytes and Li-rich high voltage (Co-free) cathodes. Comprehensive theoretical and experimental studies will probe and control interfacial processes that have heretofore limited Li-ion technologies to incremental gains, guiding materials design and eliminating capacity fade mechanisms.

Job description: The thermodynamic stability of the Li-rich layered positive electrode material will be studied in order to understand the effects of the partial of full removal of Li or Co from the pristine disordered lattice. Thermodynamic modelling and phase diagram prediction will be carried out using the Thermo-calc software and the thermodynamic functions obtained from the DFT+U calculations. In this scenario, Gemmate Technologies is in charge of implement a model of the interface between the new layered positive electrode materials and the liquid and solid electrolytes. The new asset is expected to autonomously lead the activity by selecting the most suitable modelling method. The crystal structure of cathode and the characteristics of the electrolyte used as an input in the model, will be obtained from interaction with international highly experienced partners. In addition, a dissemination strategy will be implemented to provides the framework for effective disclosure of results to the scientific community (key conferences and relevant journals).

Job location: Turin, Italy.

Contact person: Alessio Tommasi, PhD; e-mail: