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Computational Doping For Fuel Cell Material Design Based On Genetic Algorithms And Genetic Programming, Emrah Atilgan

Theses and Dissertations

Developing new materials have historically been time-consuming. Computational material discovery can search large design space to identify promising candidates for experimental verification. Recently, Density Functional Theory (DFT) based first principle calculation has been able to calculate many electrical and physical properties of materials, making them suitable for computational doping based material discovery. In material doping, given a base material, one can change its properties by substituting some elements with new ones or adding additional elements. In computational doping, we have a grid of atoms in a supercell, some of which can be substituted with dopant atoms. There are many possible …