Computational Study of  Li 2 SnO 3 and Li 2 SnS 3

First principles simulations were used to study Li ion mobilities in Li 2 SnO 3 and Li 2 SnS 3 . These simulations determined the activation energies ( E a ) for Li ion migration primarily considering the vacancy mechanism; calculations for the interstitial mechanism are ongoing. Experimental values for E a are available for each material [ 1, 2 ]. For over a decade, Li 2 SnO 3 has been of interest as a promising anode material. It is known that when lithiated, Li 2 SnO 3 will undergo an irreversible decomposition to Li 2 O and SnLi x alloys [3]. The residual Li 2 O matrix is said to stabilize the volume change during charging/discharging of the SnLi x anode [4]. It is of primary interest to investigate both Li 2 SnO 3 and Li 2 SnS 3 for these properties using simulations. Acknowledgments The computational portion of this work was supported by NSF grant DMR-1105485. Computations were performed on the Wake Forest University DEAC cluster, a centrally managed resource with support provided in part by the University. References [1] J. A. Brant et al, Chemistry of Materials 27 , 189-196 (2015) [2] L. P. Teo et al, Ionics 18 , 655–665 (2012) [3] I. A. Courtney and J. R. Dahn, J Electrochem. Soc. 144 , 2045–2052 (1997 ) [4] D.W. Zhang et al, Journal of Alloys and Compounds 415 , 229–233 (2006)