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Modelling disorder

Many important technologically relevant materials cannot be modelled as a periodic crystal structure. The models must also encompass the short- and longe-range disorder in these materials in order to accurately predict their properties. For example, point defects can drastically change both the electronic properties of semiconductors and the physical properties of high-performance alloys. Beyond point defects, both site disorder and amorphicity play a role in lithium ion battery electrodes.  The crystal structures of new materials can be discovered using ab initio structure prediction techniques, such as AIRSS. Over the past several years the group has developed methods for the structure prediction of point defects in semiconductors, battery anodes and ceramics for nuclear waste encapsulation. In this project we will develop new techniques to deal with more disordered systems using high-throughput computation on ensembles of structures, giving us insight into such materials at finite temperature and paving the way to an understanding of ion transport. First principles spectroscopies such as EELS and NMR will be used to compare our predictions with experiment.