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My main interest lies in exploring properties of materials using first principles techniques. I am currently focused on studying high-capacity anode materials for the next generation of X-ion batteries (X=Li,Na) by performing structure prediction (AIRSS method) combined with a variety of first principles techniques.
For a given system, AIRSS initially generates random structures which are then relaxed to a local minima in the potential energy surface using DFT forces. By generating large numbers of relaxed structures it is possible to widely cover the potential energy surface of the system, which can then be augmented by relaxing experimental crystal structures obtained from the International Crystallographic Structure Database (ICSD). Having the total energies of these structures we are allowed to predict their ground state using a Maxwell construction, calculate their voltages vs. Li or Na and volume expansions under lithiation/soidiation which are of experimental importance. Moreover, we study the lithiation/sodiation processes of the anode by performing molecular dynamics studies and minimum energy pathways searches. Computational NMR calculations allow us to have insights to local structure changes and to compare to experimental results.
In Plain English
Owing to their relatively high specific energy and capacity Li-ion batteries (LiBs) are the energy source of choice for portable electronic devices. However, due to lithium's limited abundance and high cost, alternative energy storage systems such as Na and Mg have received recent attention. We use quantum mechanics techniques to predict and study materials for the next generation of batteries.