Regensburg 2019 – wissenschaftliches Programm
MM 22.7: Vortrag
Mittwoch, 3. April 2019, 12:00–12:15, H43
Elastic moduli of LISICON and garnet superionics from first-principles molecular dynamics variable cell — •Giuliana Materzanini and Nicola Marzari — Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
In this work we have calculated elastic moduli of different materials belonging to two of the most studied and most performing families of crystalline ionic conductors, namely the LISICONs and the garnets, LGPS (Li10GeP2S12), LGPO (Li10GeP2O12) and LLZO (Li7La3Zr2O12), in their different phases. Sampling of the space-phase was performed according to Car-Parrinello molecular dynamics in the variable cell volume and shape NpT ensemble. From the MD trajectories the time-dependent cell and strain matrices were extracted and the strain fluctuations were calculated as block averages of the strain tensor cross-products, for which statistical convergence was carefully monitored. Results for the elastic moduli of the different materials and for their different phases were reported and discussed, on the light of the available experimental literature.