Morphology Evolution during Lithium-Based Vertically Aligned Nanocomposite Growth
| Autor: | Mark Huijben, Chris M. Vos, Deepak P. Singh, T.A. Hendriks, Daniel M. Cunha |
|---|---|
| Přispěvatelé: | Inorganic Materials Science |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Thermodynamic equilibrium Degrees of freedom (statistics) chemistry.chemical_element 02 engineering and technology 01 natural sciences 7. Clean energy Energy storage nanocomposites 0103 physical sciences General Materials Science Kinetic Monte Carlo Ceramic pulsed laser deposition lithium battery kinetic Monte Carlo simulation 010302 applied physics Nanocomposite self-assembly 021001 nanoscience & nanotechnology Lithium battery chemistry Chemical physics visual_art visual_art.visual_art_medium Lithium 0210 nano-technology Research Article |
| Zdroj: | ACS Applied Materials and Interfaces, 11(47), 44444-44450. American Chemical Society ACS Applied Materials & Interfaces |
| ISSN: | 1944-8252 1944-8244 |
| Popis: | Ceramic-based nanocomposites are a rapidly evolving research area as they are currently being used in a wide range of applications. Epitaxial vertically aligned nanocomposites (VANs) offer promising advantages over conventional planar multilayers as key functionalities are tailored by the strong coupling at their vertical interfaces. However, limited knowledge exists of which material systems are compatible in composite films and which types of structures are optimal for a given functionality. No lithium-based VANs have yet been explored for energy storage, while 3D solid-state batteries offer great promise for enhanced energy and power densities. Although solid-on-solid kinetic Monte Carlo simulation (KMCS) models of VAN growth have previously been developed, phase separation was forced into the systems by limiting hopping directions and/or tuning the activation energies for hopping. Here, we study the influence of the temperature and deposition rate on the morphology evolution of lithium-based VANs, consisting of a promising LiMn2O4 cathode and a Li0.5La0.5TiO3 electrolyte, by applying a KMCS model with activation energies for hopping obtained experimentally and with minimum restrictions for hopping directions. Although the model considers only the kinetic processes away from thermodynamic equilibrium, which would determine the final shape of the pillars within the matrix, the trends in pillar size and distribution within the simulated VANs are in good agreement with experiments. This provides an elegant tool to predict the growth of VAN materials as the experimental activation energies and higher degrees of freedom for hopping result in a more realistic and low computational cost model to obtain accurate simulations of VAN materials. |
| Databáze: | OpenAIRE |
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