Superionic conduction in β-eucryptite: inelastic neutron scattering and computational studies‡

Literature Information

Publication Date 2017-05-18
DOI 10.1039/C7CP01490B
Impact Factor 3.676
Authors

Mayanak Kumar Gupta, Mohamed Zbiri, Stephane Rols, Sadequa Jahedkhan Patwe, Helmut Schober


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Abstract

β-Eucryptite (LiAlSiO4) is known to show super-ionic conductivity above 700 K. We performed inelastic neutron scattering measurements in β-eucryptite over 300–900 K and calculated the phonon spectrum using classical molecular dynamics (MD) simulations. The MD simulations were used to interpret the inelastic neutron spectra at high temperatures. The calculated diffusion coefficient for Li showed superionic conduction above 1200 K in the perfect crystal. The presence of defects was found to enhance diffusion and lower the temperature for Li diffusion. The calculated trajectory of Li atoms at higher temperatures shows that preferential movement of the Li atom is along the hexagonal c-axis, which is further confirmed by the ab initio calculated activation energy profile for cooperative lithium ion displacements. The inter- and intra-channel correlated motion of Li along the hexagonal c-axis gives the minimum energy pathway for Li ion conduction in LiAlSiO4.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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