MM 22: Materials for Energy Storage and Conversion
Wednesday, April 3, 2019, 10:15–13:15, H43
Sessions: Computational I and II
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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
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10:30 |
MM 22.2 |
Interaction of the H2 molecule with carbon nanostructures: A DFT study — •Dominik Nöger and David Holec
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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
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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
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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
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11:30 |
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15 min. break
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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
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12:00 |
MM 22.7 |
Elastic moduli of LISICON and garnet superionics from first-principles molecular dynamics variable cell — •Giuliana Materzanini and Nicola Marzari
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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
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12:30 |
MM 22.9 |
The contribution has been withdrawn.
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12:45 |
MM 22.10 |
A first-principles based LATP force-field for grain-boundary simulations — Simon Rittmeyer, Karsten Reuter, Rüdiger Eichel, and •Christoph Scheurer
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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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