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Structural similarity algorithms for novel materials discovery

Dr Andrew Morris (TCM) and Dr Matthew Dunstan and Professor Clare Grey (Department of Chemistry)

We are at the threshold of a Big Data revolution, and with the advent of large libraries of either experimentally or theoretically determined structures of crystalline solid state materials that are easily accessible, there is an opportunity to adapt the techniques used in organic chemistry and structural biology to crystalline, close-packed materials.

This interdisciplinary project brings together Dr Andrew Morris (Department of Physics) with Dr Matthew Dunstan and Prof Clare Grey (Department of Chemistry) to develop new computational tools designed to extract new insights into the design of advanced functional materials from structural databases. One of the aims is to develop an algorithm that is able to screen thousands of materials for their predicted oxygen ionic conductivity to discover new candidates for solid oxide fuel cells.

Morris CCS-screening.jpg