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Hydrogen diffusion in yttrium hydrides: First-principles calculations and machine learning molecular dynamics

Shuying Lin, Linbing Jiang, Baoliang Zhang, Lingheng Luo, Xi-Jun Wu, Yu Ma, Wenguan Liu

2025International Journal of Hydrogen Energy16 citationsDOI

Topics & Concepts

YttriumMolecular dynamicsHydrogenDiffusionMaterials scienceChemical physicsThermodynamicsPhysical chemistryComputer scienceChemistryComputational chemistryPhysicsMetallurgyOrganic chemistryOxideNuclear Materials and PropertiesHydrogen Storage and MaterialsMachine Learning in Materials Science
Hydrogen diffusion in yttrium hydrides: First-principles calculations and machine learning molecular dynamics | Litcius