Atomistic scale materials interface design for thermal, electrical, and structural properties

Materials design at the atomic scale and then incorporating the key atomic materials functionality at the bigger scale offers unparalleled opportunity for materials innovation and tuning its functionality. The hetero-atomic configurations in coatings, thin films, surface engineering, and in general in materials design, offer opportunities of expanding functional envelope, but achieving such efficient functionality lies on materials selectivity in the hetero-atom configurations. However, the tailoring the interface properties critically depend on their relative mass and interatomic energy, and hence selection of materials occupying the. interface. In this talk several materials design scenarios utilizing multiple computational approaches, such as, Tight Binding DFT (TBDFT), Non-Equilibrium Green Function using TBDFT, MD, Molecular Mechanics, etc., will be presented to tune electronic, thermal, and structural properties at the atomistic scale. The important parameters for interface property tailoring will be illustrated. Further, tailoring thermal, electrical, or thermal properties involves disparate physics. Approaches to materials design for simultaneous materials functionality (say, phononic, electronic, structural) will be illustrated. (author)