Dynamics of Li-ion in V2O5 Layers from First-Principles Calculations
| Autor: | Singh, Baltej, Gupta, M. K., Mittal, R., Chaplot, S. L. |
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| Rok vydání: | 2019 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of {\alpha}-V2O5. The calculations are performed for two compositions, namely, Li0.08V2O5 and Li0.16V2O5, and show that there are unstable phonon frequencies. The unstable modes have large amplitude of Li atom along the b-axis of the orthorhombic unit cell indicating that such unstable modes could initiate Li-ion diffusion along b-axis. The ab-initio molecular dynamics simulations are performed up to 25 ps at 1200 K, which reveal one-dimensional diffusion of Li atoms. The diffusion pathways of Li atoms from the simulations seem to follow the eigenvectors of the unstable phonon modes obtained in the intercalated structure. Comment: 10 Pages, 5 Figures |
| Databáze: | arXiv |
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