Center for Functional Nanomaterials Seminar

Thanks to the fast development of first principles calculations and evolutionary algorithms, computational material design with desired properties is becoming a state-of-the-art research field. It is now possible to predict both the stable compounds and their crystal structures at arbitrary conditions, given just the set of chemical elements. In this talk, I will discuss: 1) a hardness prediction model based on first principles calculation; 2) two potential ultrahard materials, CrB4 and MnB4, by adopting the hardness prediction model, and their crystal structure characterization; 3) topological structure analysis of the mysterious structures of superhard cold-compressed graphite and carbon nanotubes; 4) prediction of novel superconducting magnesium silicides, MgSi2 and MgSi3; and 5) predicted stability of "impossible'' chemical compounds that become stable under high pressure — e.g. MgO3, SiO3, MgSiO6, and MgSi3O12. At the end of the talk, I will also briefly talk about some recent advances of the crystal structure prediction code — USPEX, e.g. crystal structure prediction for complex composition system, surface structure prediction and its reconstruction, and interface structure prediction.