Molecular Dynamics simulations of Hydrogen Embrittlement: preliminary results

摘要: Hydrogen embrittlement is believed to be one of the main reasons for cracking structures under stress. High strength steels in these often include a ferritic core made alpha-iron (body centered cubic lattice). Previous work [1] was concerned with interaction atomic hydrogen iron using first principles calculations. We studied effect interstitial lattice and stress induced by host lattice. In this paper we study dynamical behaviour inside Using ab-initio Molecular Dynamics obtain diffusion paths taking statistical averages extract coefficients from Einstein’s equation. Depending on temperature, path involve going through tetrahedral or octahedral sites. Simulations where number hydrogens occasionally coincide unit cell have been performed elucidate interactions between