Predicting the phase diagram of titanium dioxide with random search and pattern recognition

Aleks Reinhardt, Chris J. Pickard, Bingqing Cheng
2020 Physical Chemistry, Chemical Physics - PCCP  
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing...
doi:10.1039/d0cp02513e pmid:32459228 fatcat:geogzid4wvexngcbjxirx3tmy4