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Internship: Force Field development for Solid El ... (No replies)
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The Modelling and Simulation in Life and Materials Sciences (MSLMS) group of Ikerbasque Prof. Elena Akhmatskaya at the Basque Center for Applied Mathematics (BCAM) focuses on the development and implementation of numerical methods for the modelling and simulation of complex systems in the fields of Mathematics, Biology, Chemistry, Physics, Computational Statistics and Computer Science.
Currently, we are investigating solid electrolyte material LLZO (Li7La3Zr2O12), which is thought to be one of the most promising alternatives to current liquid electrolytes. Effective incorporation of LLZO could lead to safer and more energy-dense batteries, but several issues still hinder this goal. One of them is the relatively low conductivity of LLZO with respect to typical liquid electrolytes. To address it, several chemical modifications have been proposed in the literature. The most successful one reported so far is the double substitution of Li/Zr by Ga/Sc. However, the optimal concentration of these components is yet unknown. In order to determine it, we propose the simulation of conduction in Ga/Sc-doped LLZO using in-house enhanced atomistic simulation methods. However, a force field (i.e., a set of expressions characterizing the interactions between atoms in the system) is still lacking.
In this project, the student will develop a force field of Ga/Sc-doped LLZO by fitting suitable force field proposals to energy, force and stress data previously derived from quantum mechanical simulations. In order to do this, the student will test the simulated annealing, genetic algorithms and/or other available optimization methods. While initially he/she will work with the open source code Potfit, implementation of original algorithms using Python, Matlab or C++ may be required.
The obtained force field will be tested using the Molecular Dynamics package LAMMPS, and validated with respect to the available experimental /numerical data.
To apply, please fill up the form and submit your CV through the official webpage:
http://www.bcamath.org/en/research/internships
Starting date: as soon as possible. The length of the internship is 4 months.