Computational study of lattice defects in metal-hydrogen systems

► Three types of lattice defect in M-H system were analyzed by computer simulation. ► T-site shift of H atoms in Mo-substituted VH0.5 was reproduced by DFT calculation. ► Aggregation of H atoms near the dislocation core was simulated by classical MD. ► Different mobility of dislocation was observed in pure and hydrogenated systems. ► Generation of fivefold symmetry in a hydrogenated bcc nanoparticle was simulated.