Research Associates - Ph.D. students (f/m/d)

The Materials Modelling group (Prof. Dr. Karsten Albe) at the Department of Materials and Earth Sciences at TU Darmstadt is inviting applications for 3 positions as

Research Associates - Ph.D. students (f/m/d)

in the field of ab initio modelling of Li /Na solid state batteries (SSB) for a duration of 3 years.

Atomistic modelling based on ab initio methods (density functional theory, DFT) has matured into a standard tool for assisting the development of active materials and solid electrolytes in SSB by predicting materials properties such as thermodynamic stability and Li/Na conductivities of bulk phases. Yet, real battery components contain many grain boundaries and interfaces which are crucial for the cell performance and fatigue. The goal of the projects is an in-depth study of the properties and role of such grain boundaries and interfaces using implicit defect-chemistry concepts to predict side reactions [https://doi.org/10.1021/acs.chemmater.7b00890] as well as explicit bicrystal models to study kinetics using direct molecular dynamics simulations and/or nudged elastic-band (NEB) calulations [https://doi.org/10.1016/j.jpowsour.2020.229041]. The projects are part of larger collaborative research initiatives and will be carried out in close collaboration with world-leading experts in the synthesis of novel high-performance Li solid electrolytes.

Your profile:

• Master of Science in the field of Materials Science, Physics, Chemistry or comparable.
• Good knowledge of Solid State Physics/Chemistry.
• Self-motivated, goal-oriented personality with good interpersonal skills supporting the team-work in an international, interdisciplinary environment.
• Sound communication skills in English (oral and written).
• Experience with density functional theory (DFT) calculations, molecular dynamics (MD) simulations and programming skills (Python language) are meriting.

The TU Darmstadt is internationally oriented and committed to excellence. Foreign applicants are explicitly invited to apply. The University offers generous terms and conditions of employment, a wide range of benefits, services, facilities and family friendly policies.

For further details, please contact Prof. Dr. Karsten Albe or Dr. Jochen Rohrer; Materials Modelling group.

Opportunity for further qualification (doctoral dissertation) is given. The fulfillment of the duties likewise enables the scientific qualifications of the candidate.

The Technische Universität Darmstadt intends to increase the number of female employees and encourages female candidates to apply. In case of equal qualifications applicants with a degree of disability of at least 50 or equal will be given preference. Wages and salaries are according to the collective agreements on salary scales, which apply to the Technische Universität Darmstadt (TV-TU Darmstadt). Part-time employment is generally possible.

Applications should include a scientific CV (including list of publications in peer-reviewed journals, if any), courses and grades, a motivation letter and contact data from two references. Please direct your application with the subject ’PhD position - Battery Modelling’ and code no. to Prof. Dr. Karsten Albe (albe@mm.tu-darmstadt.de) and Dr. Jochen Rohrer (rohrer@mm.tu-darmstadt.de) in CC.

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