Dresden 2017 – wissenschaftliches Programm

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SYLI: Symposium Interfacial Challenges in Solid-State Li Ion Batteries

SYLI 5: Structure - property relationships I

SYLI 5.4: Vortrag

Dienstag, 21. März 2017, 12:30–12:45, IFW A

First-Principles Calculations on Structure and Reactivity of Amorphous LiPON — •Sabrina Sicolo and Karsten Albe — Institute of Material Science, Technische Universität Darmstadt, Jovanka-Bontschits-Str. 2, 64287 Darmstadt, Germany

Despite their increasing popularity as solid electrolytes, the structure/property relationship of Lithium Phosphorus Oxynitrides has not yet been clarified. Theoretical work offers an invaluable insight into the atomistic properties of solids, provided the availability of valid structural models. The simulation of glassy structures represents a main challenge from a computational point of view, and is further complicated by their non-trivial composition. In this contribution, a new approach to the ab-initio simulation of amorphous structures of virtually any desired composition is described. A realistic composition has been suggested by experiments recently conducted by academic partners. The defect thermodynamics of LiPON suggests its instability against metallic lithium. [1] The formation of a solid-electrolyte interphase (SEI) at this interface has been recently observed and quantified experimentally. Following up on this result, the interfacial structural and electronic properties have been investigated with a special focus on reactivity. This work does not only describe a novel approach to the simulation of a more realistic electrolyte, but also provides unprecedented insights, supported by experimental results, into its stability and reactivity under operational conditions.

[1] S. Sicolo, K. Albe, J. Power Sources 331, 382-390 (2016).