Berlin 2018 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 10: Battery Materials
MM 10.1: Talk
Monday, March 12, 2018, 15:45–16:00, H 0106
Exploring structure and conductivity of the lithium super-ionic conductors Li10GeP2O/S12: a first-principles molecular dynamics study — •Giuliana Materzanini1, Leonid Kahle1, Aris Marcolongo1, 2, and Nicola Marzari1 — 1Theory and Simulations of Materials (THEOS), EPFL, Lausanne, Switzerland — 2IBM RSM Zurich Research Laboratory, Zurich, Switzerland
With the aim of finding superior lithium-ion conducting solids to replace the highly reactive liquid electrolytes typically used in rechargeable batteries, Lisicon-type materials (with orthorhombic or monoclinic cells) have been extensively studied in the last decades. Recently, following the experimental discovery of a highly conductive tetragonal phase for the thio-Lisicon Li10GeP2S12, a theoretical study predicted the same phase for Li10GeP2O12 to be poorly conducting. In this work we address the conductivity of Li10GeP2O12 and Li10GeP2S12 through Car-Parrinello molecular dynamics, tuned to achieve an optimal thermalization between the heavy species and the light Li ions. The simulations feature extended thermostatted thermalization followed by microcanonical evolution. Last, NPT variable cell dynamics simulations within the Parrinello-Rahman scheme were also performed to complete exploration of the configurational space, since in these superionic materials there is not a corresponding unique ground state structure. A thorough analysis of the conducting performance for the oxide and the sulphide is presented.