Gyula Eres
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA
In this talk I discuss acceleration of materials synthesis using a framework that starts with “breaking down” materials into their fundamental building blocks (FBBs). The M-O bond lengths in octahedrally coordinated MO6 molecular units capture the interactions that are key to the crystal structure the electronic structure and functionality of materials. Such simple and well characterized units facilitate integration of synthesis, characterization, theory and computation for discovery of general synthesis rules. The example of TiO2 shows that the distortion of individual octahedral FBBs and their spatial connectivity measured by various experimental techniques and calculated theoretically determines whether a compound with the same stoichiometry will exhibit the properties of anatase, rutile, or some other less common metastable phase. Combining different FBBs with specific functionality is a promising platform for accelerating the pace of discovery of advanced multifunctional materials such as multiferroics, multifunction catalysts, correlated and quantum materials.
