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N.A.W. Holzwarth / Physics Procedia 57 (2014) 29 – 37 35 Key Li P S [0 1 0] surface of γ−Li3PS4 plus Li γ−Li3PS4 with Li2S buffer plus Li Fig. 5. Ball and stick diagrams of the relaxed geometry of a [0 1 0] surface of γ−Li3PS4 exposed to Li anode layers (left) compared with the relaxed geometry of the same surface prepared with an additional idealized buffer layer of Li2S. The key shown at the left indicates the ball conventions. References Andersen, H.C., 1980. Molecular dynamics simulations at constant pressure and/or temperature. The Journal of Chemical Physics 72, 2384. von Barth, U., Gelatt, C.D., 1980. Validity of the frozen-core approximation and pseudopotential theory for cohesive energy calculations. Phys. Rev. B 21, 2222–2228. Bates, J.B., Dudney, N.J., Gruzalski, G.R., Zuhr, R.A., Choudhury, A., Luck, D.F., Robertson, J.D., 1992. Electrical properties of amorphous lithium electrolyte thin films. Solid State Ionics 53–56, 647–654. Bates, J.B., Dudney, N.J., Gruzalski, G.R., Zuhr, R.A., Choudhury, A., Luck, D.F., Robertson, J.D., 1993. Fabrication and characterization of amorphous lithium electrolyte thin films and rechargeable thin-film batteries. Journal of Power Sources 43–44, 103–110. Bates, J.B., Dudney, N.J., Lubben, D.C., Gruzalski, G.R., Kwak, B.S., Yu, X., Zuhr, R.A., 1995. Thin-film rechargeable lithium batteries. Journal of Power Sources 54, 58–62. Bates, J.B., Dudney, N.J., Neudecker, B., Ueda, A., Evans, C.D., 2000. Thin-film lithium and lithium-ion batteries. Solid State Ionics 135, 33–45. Bates, J.B., Gruzalski, G.R., Dudney, N.J., Luck, C.F., Yu, X., 1994. Rechargeable thin-film lithium batteries. Solid State Ionics 70–71, 619–628. Blo ̈chl, P.E., 1994. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979. Born, M., Huang, K., 1954. Dynamical Theory of Crystal Lattices. Oxford at the Clarendon Press, Oxford University Press, Ely House, London.I. Car, R., Parrinello, M., 1985. Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55, 2471–2474. Du, Y.A., Holzwarth, N.A.W., 2007. Mechanisms of Li+ diffusion in crystalline Li3PO4 electrolytes from first principles. Phys. Rev. B 76, 174302 (14 pp). Du, Y.A., Holzwarth, N.A.W., 2008a. Effects of O vacancies and N or Si substitutions on Li+ migration in Li3PO4 electrolytes from first principles. Phys. Rev. B 78, 174301. Du, Y.A., Holzwarth, N.A.W., 2008b. Li ion migration in Li3PO4 electrolytes: Effects of O vacancies and N substitutions. ECS Transactions 13, 75–82. Du, Y.A., Holzwarth, N.A.W., 2010a. First principles simulations of Li ion migration in materials related to LiPON electrolytes. ECS Trans. 25, 27–36. Du, Y.A., Holzwarth, N.A.W., 2010b. First-principles study of LiPON and related solid electrolytes. Phys. Rev. B 81, 184106 (15pp).PDF Image | First Principles Modeling of Electrolyte Materials in All-Solid-State Batteries
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