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I am interested in predicting the structure and property of materials using first-principle theoretical methods. I utilise a structure-searching algorithm (ab-initio random structure seaching - AIRSS) coupled with density functional theory (DFT, implemented using the CASTEP code) to predict crystal structures, whose properties I then explore.
In particular, I have investigated the xenon-oxygen binary system at geological pressures, working in collaboration with experimentalists. This collaboration has resulted in the discovery of several novel xenon oxide structures, which are more stable under pressure than structures that have been previously discovered or predicted.
In Plain English
Knowing how atoms are arranged in solids is key to understanding their properties. My research tries to predict atomic positions in crystals under very high pressures, like those found inside the Earth. Once the positions are known, various properties of these crystals can be predicted. I look in particular at how xenon - which under normal conditions is very inert - reacts with oxygen under high pressures.
- Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure. Nature Chem. 8 784 - 790 (2016)