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- Title
Atomistic Simulation of Interfaces in Materials of Solid State Ionics.
- Authors
Ivanov-Schitz, A. K.; Mazo, G. N.
- Abstract
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.
- Subjects
MOLECULAR dynamics; MOLECULAR interactions; NANOSTRUCTURED materials; MATERIALS science
- Publication
Crystallography Reports, 2018, Vol 63, Issue 1, p1
- ISSN
1063-7745
- Publication type
Article
- DOI
10.1134/S106377451801008X