The Roles of Classical Molecular Dynamics Simulation in Solid Oxide Fuel Cells

Emergent ionic conduction in aliovalently-doped fast ion conductors

“…While solving the equation of motion, the force due to external field is added to the interactions between the charged ions – the latter is calculated using a classical interatomic potential. MD studies in the absence 20,21,24,27,29 and presence of an electric field (∼0.1–30 MV cm −1 ) 30–36 have been reported. For any ionic material, the application of an electric field alters the underlying potential energy landscape.…”