Designer Materials with Genetic Algorithms
The idea of global structure prediction, i.e. finding the ground state structure of a material based simply on its constituent atoms, has been around for a while now. The periodic genetic algorithm approach of Abraham and Probert, and the ab initio random structure search of Pickard and Needs, have been at the forefront of developing new techniques, and both approaches have used CASTEP. However there are many useful materials that, while not being in their ground state, are both thermodynamically stable and incredibly useful. This is particularly evident in the wide variety of carbon allotropes, both used in industry and actively researched across the world.
My PhD is developing and implementing a multi-objective genetic algorithm for crystal structure prediction, based on work previously done in the group for the CASTEP code. This will allow structural optimisation of many physical properties, in addition to minimising the structure's energy. In particular, the hardness of Carbon Nitride allotropes is being investigated.
