Predicting the phase diagram of titanium dioxide with random search and pattern recognition
Aleks Reinhardt, Chris J. Pickard, Bingqing Cheng
Abstract
, which has many polymorphs, without relying on prior knowledge of known phases. We find a number of new phases and predict the phase diagram and metastabilities of crystal polymorphs at 1600 K, benchmarking the results against full free-energy calculations.
Topics & Concepts
Crystal structure predictionPhase diagramMaxima and minimaCrystal (programming language)Crystal structureEnthalpyPhase (matter)Computer scienceMaterials scienceStatistical physicsBenchmarkingPattern recognition (psychology)Artificial intelligenceRandom searchData miningEnergy (signal processing)VisualizationDiagramInteratomic potentialTitanium dioxideMachine learningPhase transitionRandom forestMolecular dynamicsMachine Learning in Materials ScienceX-ray Diffraction in CrystallographySolidification and crystal growth phenomena