AVS 60th International Symposium and Exhibition
    Accelerating Materials Discovery for Global Competitiveness Focus Topic Thursday Sessions
       Session MG+MI+NS-ThM

Invited Paper MG+MI+NS-ThM3
Application of Computational Methods to Material Design and Discovery

Thursday, October 31, 2013, 8:40 am, Room 202 B

Session: Theoretical and Computational Methods
Presenter: S.B. Sinnott, University of Florida
Correspondent: Click to Email
Modeling of materials is an integral component in the design and discovery of materials as outlined in the Materials Genome Initiative. Illustrative examples are discussed where computational methods are used in conjunction with cutting-edge experimental methods. In the first example, electronic-structure, density functional theory calculations and empirical, atomic-scale simulations are used in conjunction with experimental synthesis and characterization to identify the features of Pt electrode/PbTiO3 dielectric interfaces that lead to the degradation of devices. The results specify how the microstructure of the interface might be designed to improve performance. In the second example a combination of simple, electrostatic calculations, high-through-put experiments, and materials informatics is used to investigate the tribological properties of inorganic materials. The results are used to design a simple model to identify material properties that are indicative of solid-state lubrication. This work is supported by the National Science Foundation under grant DMR-1207293 and the Office of Naval Research