Under pressure elements that would not normally combine may form stable compounds or may mix in novel proportions. As a result, our chemical intuition developed at atmospheric conditions is often insufficient to predict the phases that become stable when they are compressed. To enable our search for novel BCS-type superconductors that can be synthesized under pressure we have developed the <i>XtalOpt</i> evolutionary algorithm. Herein, we describe new developments within <i>XtalOpt</i>, including the generation of random symmetric structures and molecular building blocks. They have enabled the prediction of unit cells that are more complicated than those that could previously be found. We also highlight some of the interesting materials that have been predicted and comment on their unique bonding.

Predicting crystal structures at high pressures

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.