Hydrogen-induced phase transformation

Abstract

Hydrogen-induced amorphization (HIA) of intermetallic compounds was simulated by the molecular dynamics (MD) method using pairwise potentials. The microscopic mechanism of HIA in AB₂ C15 Laves phase compound is discussed. The hydrogenation causes elastic softening in the bulk modulus and induces elastic instability. A phase transformation by elastic instability follows paths with minimal activation barriers, and nonequilibrium transformations including amorphization can be realized. The HIA can be considered as a case. The key to induce HIA is the expansion of the B atoms in a Laves phase; it facilitates the instability of the sublattice of B atoms. If the amount of hydrogen exceeds a critical value, HIA occurs. The HIA is a potential-driven phase transformation, and the resultant amorphous structure is potentially favored over the hydrogenated crystal. We also report the fracture process by isotropic loading and compare it to HIA.