Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations

Keyphrases

• Atomic Scale 100%
• Energy Barrier 100%
• Hydrogen Diffusion 100%
• On-the-fly Kinetic Monte Carlo 100%
• CRISTAL 100%
• Dislocation 50%
• Grain Boundary 50%
• On the Fly 50%
• Crystal Defects 50%
• H Atoms 50%
• Density Functional Calculations 50%
• Local Environment 50%
• Kinetic Monte Carlo 50%
• Computational Cost 50%
• Off-lattice 50%
• Effective Diffusivity 50%
• Energy Input 50%
• Embedded Atom Method 50%
• Strain-dependent 50%
• Lattice Defects 50%
• Bulk Diffusion 50%
• Stress-assisted Diffusion 50%
• Screw Dipole 50%

Chemical Engineering

• Chemical Kinetics Characteristics 100%
• Hydrogen 100%
• Diffusion 33%

Material Science

• Hydrogen 100%
• Density 33%
• Diffusivity 33%
• Crystal Defect 33%
• Grain Boundary 33%