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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) November 18, 2011

Materials for Lithium Ion Batteries: Challenges for Numerical Simulations

  • Stefano Leoni , Matteo Baldoni , Luis Craco , Jan-Ole Joswig and Gotthard Seifert


We present an overview of numerical challenges in simulating electronic and transport properties of battery assemblies. Li diffusion paths within inorganic materials (olivine phosphates) are investigated using a dedicated accelerated molecular dynamics approach. The need of many-body electronic structure calculations is illustrated for the evaluation of intercalation potentials (LDA/GGA+U) and of transport properties (LDA+DMFT). Steps towards the improvement of silicon based anodic materials are shown. All in all, the framework of an ab initio simulation platform for materials for power storage is sketched.

* Correspondence address: Technische Universität Dresden, Institut für Physikalische Chemie, 01062 Dresden, Deutschland,

Published Online: 2011-11-18
Published in Print: 2012-2-1

© by Oldenbourg Wissenschaftsverlag, Dresden, Germany

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