Atomistic Simulation of Interfaces in Materials of Solid State Ionicsстатья
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Дата последнего поиска статьи во внешних источниках: 24 апреля 2018 г.
Аннотация:The possibilities of describing correctly interfaces of different types in solids within a computer
experiment using molecular statics simulation, molecular dynamics simulation, and quantum chemical calculations
are discussed. Heterophase boundaries of various types, including grain boundaries and solid electrolyte‒
solid electrolyte and ionic conductor‒electrode material interfaces, are considered. Specific microstructural
features and mechanisms of the ion transport in real heterophase structures (cationic conductor‒
metal anode and anionic conductor‒cathode) existing in solid state ionics devices (such as solid-state
batteries and fuel cells) are discussed.