Sicolo, Sabrina ; Kalcher, Constanze ; Sedlmaier, Stefan J. ; Janek, Jürgen ; Albe, Karsten (2018)
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
In: Solid State Ionics, 319
doi: 10.1016/j.ssi.2018.01.046
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Li_4PS_4I was recently discovered as a novel crystalline lithium ion conductor by applying a soft chemistry approach. It adopts a tetragonal structure type suggesting a three-dimensional migration pathway favorable for a high conductivity [S.J. Sedlmaier, Chem. Mater. 29 (2017) 1830]. Especially in view of the highly connected pathways for Li motion within a simple anion sublattice formed by PS_[4]^[3-] and iodine anions, the conductivity measured from both impedance spectroscopy and NMR data appears to be rather small, and a negative influence of impurities and of grain boundaries effects was assumed. In order to shed light on the full potential of this material, we performed a theoretical study of Li_4PS_4I in the framework of density functional theory. After creating a structural model that accurately accounts for the partial occupancies determined by diffraction experiments, we performed molecular dynamics simulations, unraveled the diffusion mechanisms and calculated diffusion coefficients and the activation barrier for diffusion. The results of the theoretical study on both a crystalline and a glassy supercell imply that Li_4PS_4I is in fact a superionic conductor with a much higher conductivity than reported so far.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2018 |
| Autor(en): | Sicolo, Sabrina ; Kalcher, Constanze ; Sedlmaier, Stefan J. ; Janek, Jürgen ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations |
| Sprache: | Englisch |
| Publikationsjahr: | 29 Januar 2018 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Solid State Ionics |
| Jahrgang/Volume einer Zeitschrift: | 319 |
| DOI: | 10.1016/j.ssi.2018.01.046 |
| URL / URN: | https://doi.org/10.1016/j.ssi.2018.01.046 |
| Kurzbeschreibung (Abstract): | Li_4PS_4I was recently discovered as a novel crystalline lithium ion conductor by applying a soft chemistry approach. It adopts a tetragonal structure type suggesting a three-dimensional migration pathway favorable for a high conductivity [S.J. Sedlmaier, Chem. Mater. 29 (2017) 1830]. Especially in view of the highly connected pathways for Li motion within a simple anion sublattice formed by PS_[4]^[3-] and iodine anions, the conductivity measured from both impedance spectroscopy and NMR data appears to be rather small, and a negative influence of impurities and of grain boundaries effects was assumed. In order to shed light on the full potential of this material, we performed a theoretical study of Li_4PS_4I in the framework of density functional theory. After creating a structural model that accurately accounts for the partial occupancies determined by diffraction experiments, we performed molecular dynamics simulations, unraveled the diffusion mechanisms and calculated diffusion coefficients and the activation barrier for diffusion. The results of the theoretical study on both a crystalline and a glassy supercell imply that Li_4PS_4I is in fact a superionic conductor with a much higher conductivity than reported so far. |
| Freie Schlagworte: | Density functional theory, Li-ion batteries, Solid electrolyte, Superionic conductor |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen |
| Hinterlegungsdatum: | 01 Mär 2018 09:46 |
| Letzte Änderung: | 01 Mär 2018 09:46 |
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