An analytical bond-order potential for the copper–hydrogen binary system

摘要: Despite extensive studies in the past, deterioration of mechanical properties due to hydrogen environment exposure remains a serious problem for structural materials. More effective improvement material’s resilience requires advanced computational methods elucidate fundamental mechanisms effects. To enable accurate molecular dynamics (MD) effects on metals, we have developed high-fidelity analytical bond-order potential (BOP) copper–hydrogen binary system as representative case. This is available through publically MD code LAMMPS. The parameters are optimized using an iterative process. First, fitted static and reactive variety elemental configurations including small clusters bulk lattices (with coordination varying from 1 12). Then put series rigorous simulation tests (e.g., vapor deposition solidification) that involve chaotic initial configurations. It demonstrated this Cu–H BOP not only gives property trends close those seen experiments quantum calculations, but also predicts correct phase transformations chemical reactions direct simulations. evolution states strongly verifies transferability potential. A highly transferable reason well-parameterized can simulations metal-hydrogen interactions reach fidelity level achieved past.