Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
Riccardo Montis, Roger J. Davey, S. E. Wright, Grahame R. Woollam, Aurora J. Cruz‐Cabeza
Abstract
We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.
Topics & Concepts
RugosityCrystallizationMaterials scienceExploitCrystallographyCrystal (programming language)NucleationRanking (information retrieval)Computer scienceChemistryArtificial intelligenceBiologyEcologyOrganic chemistryHabitatComputer securityProgramming languageMachine Learning in Materials ScienceSurface Chemistry and Catalysisnanoparticles nucleation surface interactions