Hydrogen-Enhanced Vacancy Diffusion in Metals
Jun-Ping Du, W. T. Geng, Kazuto Arakawa, Ju Li, Shigenobu Ogata
Abstract
grand canonical Monte Carlo simulations and direct molecular dynamics simulations. This trend is believed to be generic for migrating dislocations, grain boundaries, and so on that also have a higher capacity for attracting H atoms due to a positive activation volume at the migration saddles.
Topics & Concepts
Vacancy defectActivation energySaddle pointThermodynamicsDiffusionHydrogenActivation barrierMolecular dynamicsGibbs free energyTransition state theoryKinetic Monte CarloThermal diffusivityChemistryMaterials scienceChemical physicsCrystallographyDensity functional theoryMonte Carlo methodComputational chemistryPhysical chemistryPhysicsKineticsReaction rate constantOrganic chemistryStatisticsQuantum mechanicsGeometryMathematicsIon-surface interactions and analysisNuclear Materials and Propertiesnanoparticles nucleation surface interactions