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Internship on Quantum mechanical simulation of a ... (No replies)
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BCAM brings the opportunity for excellent international students to join a world-class interdisciplinary research center in Bilbao, Spain. BCAM is built up of researchers with diverse mathematical and applied backgrounds, working on theory, modelling, analysis, optimization/control, numerical solution and computer simulation of dynamical systems, motivated by real-world problems. The Modelling and Simulation in Life and Material Sciences (MSLMS) of professor Elena Akhmatskaya is currently developing and adapting molecular simulation techniques for the prediction and optimization of advanced battery materials, in close collaboration with physicists and computational chemists from within BCAM and CIC energigune (Spain).
We are looking for a motivated and independent student for a three months internship (starting from mid of December 2018) in the MSLMS group. The student will assess the electrochemical performance of LixCu1-xFeCl3 (0 ≤ x ≤ 0.5) as a potential cathode material for Li – ion batteries. To this end, he will carry out a series of density functional theory (DFT) calculations to examine a range of key properties during battery operation. First, the student will compute the equilibrium phase diagram (convex hull) of LixCu1-xFeCl3 at 0 K in order to identify possible phase separation and solid solution regions. Second, he will analyse volume and voltage changes along the composition range of interest. Then, Li mobility within the network will be explored by computing Li-ion diffusion barriers. In light of the student’s results, the advantages and drawbacks of LixCu1-xFeCl3 cathodes will be discussed. The student will perform spin - polarized DFT calculations as implemented in the code VASP (version 5.4.1). The plausible distributions of Li+, Fe2+ and Fe3+ will be determined using the cluster expansion package CASM, v0.2.1 or similar software.
Required skills: Density functional theory (knowledge of VASP desirable), CASM (or equivalent cluster expansion code) and basic understanding of Linux & parallel computing. Programming skills using C++ or Python are highly desirable.
Application deadline is 26/11/2018. Expenses covered to be negotiated.