AVS 62nd International Symposium & Exhibition
    Accelerating Materials Discovery for Global Competitiveness Focus Topic Monday Sessions
       Session MG+BI+MS+NS+TF-MoM

Invited Paper MG+BI+MS+NS+TF-MoM10
Developing Evolutionary Algorithms for a priori Crystal Structure Prediction and Applications towards Novel Pressure-Stabilized Materials

Monday, October 19, 2015, 11:20 am, Room 114

Session: Development of Novel Materials
Presenter: Eva Zurek, University at Buffalo-SUNY
Correspondent: Click to Email
One way to accelerate the development of new materials is via a priori crystal structure prediction (CSP) of hitherto unknown systems, followed by the computation of their properties and determination of promising synthesis conditions. A number of algorithms designed to solve global optimization problems have recently been applied to CSP with much success, and evolutionary algorithms (EAs) have emerged as one of the most promising methods for systems where little or no experimental data is available. Therefore, we have developed the open-source XtalOpt EA for CSP as an extension to the widely used chemical builder and visualizer, Avogadro. In this talk we present new developments within XtalOpt that allow it to successfully predict the structures of crystals with larger and more complex unit cells. Furthermore, we summarize the application of XtalOpt towards the prediction of hydrogen-rich solids with unique stoichiometries that are computed to be stable at pressures that are attainable within diamond anvil cells. The influence of the structure of the hydrogenic lattice on the electronic structure and the propensity for high temperature superconductivity is discussed.