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34 N.A.W. Holzwarth / Physics Procedia 57 (2014) 29 – 37 Key Li N O P [0 1 0] surface of β−Li3PO4 plus Li Fig. 4. Ball and stick diagrams of idealized iterfaces of Li metal with β−Li3 PO4 and with S D−Li2 PO2 N. The key shown at the left indicates the ball conventions. electrolyte appears to stabilize the interface with the lithium anode interface to a significant extent. Further study is necessary to determine whether a thicker buffer layer can further stabilize the interface. 4. Summary and Conclusions This contribution presents some examples of first principles calculations focused on the development of solid elec- trolyte materials. Ongoing work focuses on the study of ideal anode/electrolyte interfaces. While typical commercial lithium ion batteries cannot use pure lithium metal anodes, the solid electrolytes, particularly lithium phosphate and lithium phospho-nitride electrolytes are very stable with pure lithium metal anodes. The simulations show that lithium thiophosphate electrolytes are less stable relative to the lithium metal anodes. On the other hand, first principles sim- ulations on this system suggest that protective buffer layers can stabilize the interface. In the experimental system (Liu et al. (2013)), the protective buffer was not intentionally prepared, but seems to have developed spontaneously in the course of the first few electrochemical cycles. The fact that the prepared electrochemical cell can be cycled many times, suggests that the spontaneous buffer layer is quite stable. Further simulations can help sort out more of the detailed mechanisms of this very promising battery material. Acknowledgements The work was supported NSF Grant DMR-1105485 and by Wake Forest University’s Center for Energy, Environ- ment, and Sustainability. The work was done in collaboration with graduate students Nicholas Lepley and Ahmad Al-Qawasmeh, undergraduate student Cameron Kates, previous postdoctoral fellow Yaojun Du and colleagues from the WFU Department of Chemistry – Dr. Keerthi Senevirathne, Dr. Cynthia Day, Professor Michael Gross, and Professor Abdessadek Lachgar. [1 0 0 ] surface of S D-Li2PO2N plus LiPDF Image | First Principles Modeling of Electrolyte Materials in All-Solid-State Batteries
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