Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models
| Autor: | Daniel C. Hannah, Miao Liu, Maciej Haranczyk, Gerbrand Ceder, Ziqin Rong, Kristin A. Persson, Nils E. R. Zimmermann |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Field (physics) Intercalation (chemistry) Jump diffusion Shell (structure) Ionic bonding 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Ion Rapid identification Chemical physics Chemical Sciences Physical Sciences General Materials Science Physical and Theoretical Chemistry Solvent effects 0210 nano-technology |
| Zdroj: | The journal of physical chemistry letters, vol 9, iss 3 Zimmermann, NER; Hannah, DC; Rong, Z; Liu, M; Ceder, G; Haranczyk, M; et al.(2018). Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models. Journal of Physical Chemistry Letters, 9(3), 628-634. doi: 10.1021/acs.jpclett.7b03199. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/6nj0h4s8 |
| ISSN: | 1948-7185 |
| Popis: | We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager’s reaction field theory to quantitatively estimating electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|