Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 22: Materials for Energy Storage and Conversion

Mittwoch, 3. April 2019, 10:15–13:15, H43

Sessions: Computational I and II

10:15 MM 22.1 First-Principles Calculations of Charge States in Defective SOFC/SOEC Perovskite Materials — •Daniel Mutter, Daniel F. Urban, and Christian Elsässer
10:30 MM 22.2 Interaction of the H2 molecule with carbon nanostructures: A DFT study — •Dominik Nöger and David Holec
10:45 MM 22.3 6Mg(NH2)/9LiH/LiBH4: Molecular Dynamics and Hydrogen Diffusion — •Neslihan Aslan, Wiebke Lohstroh, Sebastian Busch, Claudio Pistidda, Klaus Pranzas, and Martin Müller
11:00 MM 22.4 Applicability of MAX phases as diffusion barrier for hydrogen and chromium in SOFC — •Daniel F. Urban, Dimitrios Satkas, and Christian Elsässer
11:15 MM 22.5 Description of bulk and surface polarons in oxide materials using DFT+U — •Matthias Kick, Cristina Grosu, Christoph Scheurer, Karsten Reuter, and Harald Oberhofer
  11:30 15 min. break
11:45 MM 22.6 Solid-State Li2S-P2S5 Electrolytes: A DFT based Force-Field Parameterization — •Carsten Staacke, Simon Rittmeyer, Hendrik Heenen, Johannes Voss, Christoph Scheurer, Alan Luntz, and Karsten Reuter
12:00 MM 22.7 Elastic moduli of LISICON and garnet superionics from first-principles molecular dynamics variable cell — •Giuliana Materzanini and Nicola Marzari
12:15 MM 22.8 Cage-hopping mechanism of lithium cation diffusion in liquid thiophene-derivatives as revealed by AIMD simulations — •Pouya Partovi-Azar and Daniel Sebastiani
  12:30 MM 22.9 The contribution has been withdrawn.
12:45 MM 22.10 A first-principles based LATP force-field for grain-boundary simulationsSimon Rittmeyer, Karsten Reuter, Rüdiger Eichel, and •Christoph Scheurer
13:00 MM 22.11 Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti3C2T2 and V2CT2 MXenes multilayers — •Nuala Mai Caffrey
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