Molecular dynamics simulation of hydrogen-induced amorphization: Softeningeffect by incorporation of hydrogen

Hydrogen-induced amorphization (HLA) of C15 Laves phase compound was studie d by the constant-pressure molecular dynamics (MD) simulation using empiric al Lennard-Jones interatomic potentials. The CeNi2Hx, alloys were modeled w ith periodic boundary conditions;The crystal system was heated to the therm odynamic melting paint. The potential energy increased during the thermodyn amic melting, while it decreased during amorphization. This finding shows t hat amorphization is driven by the potential relation, i.e. mechanical melt ing while thermodynamic melting is driven by thermal motion. We found that hydrogen incorporation softens the system and facilitates amorphization. We also found the existence of a critical amount of hydrogen to induce amorph ization.