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

Details Ab-initio molecular dynamics simulation of hydrogen diffusion in $α$-iron Ab-initio molecular dynamics simulation of hydrogen diffusion in $α$-iron

2011-06-02

arxiv.org/abs/1106.0464v1

Phys. Rev. b 81 (2010) 132102

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.81.132102

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=1/16 and 1/2 have been considered by locating interstitial hydrogen atoms at random positions in a $2 \times 2 \times 2$ 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.

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