Ab-initio molecular dynamics simulation of hydrogen diffusion in $\alpha$-iron

Abstract

First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta =1/16and1/2havebeenconsideredbylocatinginterstitialhydrogenatomsatrandompositionsina$2 \times 2 \times 2$ supercell. We find that the average optimum absorption site and the barrier for diffusion depend on the concentration of interestitials. Iron Debye temperature decreases monotonically for increasing concentration of interstitial hydrogen, proving that iron-iron interatomic potential is significantly weakened in the presence of a large number of diffusing hydrogen atoms.

References in corpus (1)

• Hydrogen in $\alpha$-iron: stress and diffusion

Cited by in corpus (4)

• Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials
• Emerging negative Poisson's ratio driven by strong intralayer interaction response in rectangular transition metal chalcogenides
• Accelerating off-lattice kinetic Monte Carlo simulations to predict hydrogen vacancy-cluster interactions in $\alpha$-Fe
• Ab initio parametrised model of strain-dependent solubility of H in alpha-iron