Berlin 2018 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 16: Topical session (Symposium MM): Hydrogen in Materials
MM 16.4: Talk
Monday, March 12, 2018, 18:30–18:45, H 0107
Development of the atomistic model for study of hydrogen behavior in magnesium — •Daria Smirnova1,2 and Sergei Starikov1,2 — 1Joint institute for high temperatures, Moscow, Russia — 2ICAMS Ruhr University Bochum, Bochum, Germany
We report a new attempt to simulation of binary Mg-H system. For this purpose, we constructed a new angular-dependent many-body interatomic potential. The potential functions were fitted towards the ab initio data computed for a large set of reference structures representing various phases of magnesium and its hydrides. We performed molecular dynamic simulations illustrating that the structure and properties (i.e. melting temperatures, defects and stacking faults energies, elastic properties) of magnesium are reproduced with a good accuracy. In addition, the potential describes hcp-bcc phase transition occurring in magnesium at high pressures. The interatomic potential is also appropriate for study of magnesium hydrides existing at different pressures: alpha-MgH2 and gamma-MgH2. We also estimated characteristics of the hydrogen diffusion in magnesium. The results are proven to correlate with the existing experimental and theoretical data. We assume that the created interatomic potential can be applied for predictions dealing with hydrogen diffusivity and magnesium and magnesium hydrides. Also, it can provide an insight in mechanisms of phase transitions and characteristics of dislocations in magnesium.