Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of </b><i>A</i>₂<b>Ni</b>₂<b>TeO</b>₆<b> (where </b><i>A</i><b> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the inter-atomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K</b>₂<b>Ni</b>₂<b>TeO</b>₆<b> and Na</b>₂<b>Ni</b>₂<b>TeO</b>₆<b> relative to Li</b>₂<b>Ni</b>₂<b>TeO</b>₆<b>. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.</b><br>

Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of </b><i>A</i>₂<b>Ni</b>₂<b>TeO</b>₆<b> (where </b><i>A</i><b> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the inter-atomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K</b>₂<b>Ni</b>₂<b>TeO</b>₆<b> and Na</b>₂<b>Ni</b>₂<b>TeO</b>₆<b> relative to Li</b>₂<b>Ni</b>₂<b>TeO</b>₆<b>. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.</b><br>

Holography and Coherent Diffraction Imaging with Low-(30–250 eV) and High-(80–300 keV) Energy Electrons: History, Principles, and Recent Trends

In this paper, we present the theoretical background to electron scattering in an atomic potential and the differences between low- and high-energy electrons interacting with matter. We discuss several interferometric techniques that can be realized with low- and high-energy electrons and which can be applied to the imaging of non-crystalline samples and individual macromolecules, including in-line holography, point projection microscopy, off-axis holography, and coherent diffraction imaging. The advantages of using low- and high-energy electrons for particular experiments are examined, and experimental schemes for holography and coherent diffraction imaging are compared.