Influence of Si/P ordering on Na+ transport in NASICONs

文献情報

出版日 2013-01-31

DOI 10.1039/C3CP43376E

インパクトファクター 3.676

著者

Supriya Roy, P. Padma Kumar

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要旨

The influence of Si/P ordering on Na+ transport in the high conducting NASICON composition, Na3Zr2Si2PO12, is investigated using molecular dynamics simulation. The study demonstrates that the Na+ conductivity in the system changes by more than an order of magnitude depending on the Si/P order in the structure. This rather surprising observation is attributed to the modulations in the electrostatic potential energy landscape along the conduction channel originating out of the increased coulombic repulsion of Na+ with P5+ ions compared to Si4+. The study reveals the significance of the order of framework cations in fast ion transport in solids with aliovalent substitutions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.