Ab Initio Materials Prediction

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• Chris Balzer, Angela Harper
• Tuesday 10 April 2018, 19:30-20:30
• Seminar Rooms 3 & 4, Churchill College.

If you have a question about this talk, please contact Angela Harper.

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Ab Initio Materials Prediction

Here we describe an automated computational approach which is employed to predict novel battery anode materials with higher capacities from first principles calculations. The ab initio Random Structure Searching code (AIRSS) is used to search for the initial anode structures, and a ternary hull is constructed between these transition metals, phosphides, and either Li or Na. All the calculations were performed using plane-wave density functional theory (DFT) with the CASTEP code. The structures which lie close to the hull, and thus are most energetically favorable are then further studied as a means of understanding the chemical transformations undergone during lithiation or sodiation. From this high-throughput method we are able to understand the chemical pathways of ion conduction in novel battery anode materials.

This talk is part of the Churchill Scholars Overly Awesome Research Symposium (ChuSOARS) series.

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