Simple local environment descriptors for accurate prediction of hydrogen absorption and migration in metal alloys
Vladislav O. Korostelev, James M. Wagner, Konstantin Klyukin
Abstract
This study identified a small set of electronic, structural, and dynamic descriptors that can be used to predict energy landscapes of hydrogen absorption and diffusion across various compositions of complex metal alloys.
Topics & Concepts
Simple (philosophy)Absorption (acoustics)DiffusionMetalMaterials scienceHydrogenEnergy (signal processing)Biological systemChemical physicsChemistryMetallurgyThermodynamicsPhysicsMathematicsComposite materialStatisticsOrganic chemistryEpistemologyPhilosophyBiologyHydrogen Storage and MaterialsMachine Learning in Materials ScienceAmmonia Synthesis and Nitrogen Reduction