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Research Technician in Computational Modelling o ... (No replies)
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The position
BCAM – Basque Center for Applied Mathematics, is an interdisciplinary research center located in Bilbao, Basque Country – Spain. The MSLMS group of Prof. Elena Akhmatskaya develops, adapts, and applies advanced atomistic simulation methods to the study of energy storage materials and complex systems. We are looking for a promising young researcher to work with us in classical force field development for Ga3+, Sr3+ – double substituted Li7La3Zr2O12 (LLZO) solid-state electrolytes. The post is limited to a period of 6 months.
Project description
Li-ion batteries due to ASSLBs’s promise of higher energy density and improved safety. The crucial component in ASSLBs is the solid-state electrolyte, which must fulfil requirements in Li-ion conductivity, electrochemical stability, and chemical stability towards the cathode and Li anode. Recently, much attention has been paid to ceramic garnet cubic-Li7La3Zr2O12 (LLZO), because they satisfy numerous requirements for a solid-state electrolyte. Pure cubic LLZO is not available at room temperature and thus, aliovalent substitutions must be performed in order to promote disorder within the lithium sublattice and stabilize the cubic phase. Recently, double substitution with Ga3+ and Sr3+ at the Li+ and Zr4+, respectively (stoichiometry Li7-3x+yGaxLa3SryZr2-yO12), was shown to provide exceedingly high conductivity for x = 0.15 and y ~ 0.1. However, the exact content of Sr at which the conductivity is maximized is yet to be determined, as well as the underlying physics behind this enhancement. Recently, we have developed an atomistic force-field for the Ga3+, Sr3+ – double substituted LLZO system in order to answer these standing questions. The researcher will employ the developed force field to carry out extensive molecular dynamics and enhanced Monte Carlo simulations at a range of Sr3+ contents (Ga3+ fixed) and temperatures. Through smart post-processing of the resulting trajectories, the researcher should identify the optimal garnet composition leading to the maximum conductivity and the mechanism through which this enhancement is produced. From the results, the researcher should address whether cheaper alternatives to Sr3+ may be capable of providing similarly good performance.
Requirements
- Bachelor’s or MSc. degree preferable in Physics, Chemistry, Mathematics, Computer Science, or related fields.
- Good interpersonal skills.
- Demonstrated ability to work independently and as part of a collaborative research team.
- Ability to present and publish research outcomes in spoken (talks) and written (papers) form.
- Ability to effectively communicate and present research ideas to researchers and stakeholders with different backgrounds.
- Fluency in spoken and written English.
Scientific profile
- Basic background in atomistic simulation methods such as Molecular Dynamics and/or Density Functional Theory.
- Basic knowledge of LAMMPS and/or GROMACS and atomistic visualization software.
- Working knowledge of Linux and job schedulers (e.g. Slurm, Torque, etc).
- Basic knowledge in materials science and electrochemistry (desirable).
Application
The selected candidate must have applied before the application deadline online at the webpage http://www.bcamath.org/en/research/job and selecting IC2021_06 Research Technician in Computational Modelling of Battery materials. The application Deadline is 9th July 2021, 14:00 CET (UTC+1) .