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.
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Katagiri, M., Onodera, H. Hydrogen-induced phase transformation. JPE 22, 418–423 (2001). https://doi.org/10.1361/105497101770332974
- Bulk Modulus
- Elastic Stability
- Total Lattice
- Elastic Instability