Lithium nitride is a special and simple compound

wallpapers Robot Tech 2021-05-07
Lithium nitride is a solid electrolyte with high lithium-ion conductivity at ambient temperatures, making it attractive for use in primary batteries. Measurement of single crystals grown by Czochralski using modern solid-state science methods, in particular X-ray diffraction, has demonstrated the presence of polarized ions N3- in the unique hexagonal structure. A model of the conduction mechanism of lithium-ion is proposed. From the perspective of crystal chemistry, a material suitable for high temperature can be found in the lithium nitride halide.
Lithium nitride is a special and simple compound with remarkable properties that can be modified with appropriate chemical modifications. A unique structure coupled with high ion mobility provides a fundamental model for energy applications and an advanced material involving charge storage (lithium) or storage of hydrogen. In the former case, as an electrode material, the system can be modified to increase the number of defects and charge carriers, including ions and electrons. In doing so, an anode with a high reversible capacity can be produced. In the latter case, structural, microstructure, and composition adjustments have a profound effect on how much solid hydrogen can be stored and how quickly this process (absorption and release) can be realized.
Machine learning atom interaction potentials based on local environment descriptors exceed the traditional potential based on rigid function in terms of prediction accuracy. However, one challenge for their application in ionic systems is dealing with long-term static electricity. Here, we propose a high-precision electrostatic spectral neighborhood analysis potential (ESNAP) for ion α-lithium nitride, which is a typical lithium superionic conductor and can be used as a solid electrolyte or coating for rechargeable lithium-ion batteries. We found that the optimized ESNAP model significantly outperformed the traditional Coulomb-Buckingham potential in predicting energy and force, as well as various properties such as lattice constants, elastic constants and phonon dispersion curves. We also demonstrate the application of ESNAP in long-term, large-scale Li diffusion studies in lithium nitride, providing atomicity insights for coordinated ion movement (e.g. Haven ratio) and grain boundary diffusion measurements. The aim of this work is to provide a method for the development of quantum-accurate force fields for multi-component ion systems in the form of SNAP, enabling such systems to perform large-scale atomic simulations.