| About this Abstract |
| Meeting |
2016 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Predicting Novel Pressure-Stabilized Materials Using Evolutionary Algorithms |
| Author(s) |
Eva Zurek |
| On-Site Speaker (Planned) |
Eva Zurek |
| Abstract Scope |
One way to accelerate the development of new materials is via a priori crystal structure prediction (CSP). 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 chemical builder and visualizer, Avogadro. We present new developments that enable XtalOpt 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 can be stabilized via the pressure variable. The influence of the geometric structure on the electronic structure and the propensity for high temperature superconductivity is discussed. |
| Proceedings Inclusion? |
Planned: A print-only volume |