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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

Online
ISSN
2196-7156
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Volume 226, Issue 2 (Feb 2012)

Issues

Materials for Lithium Ion Batteries: Challenges for Numerical Simulations

Stefano Leoni / Matteo Baldoni
  • 1 Technische Universität Dresden, Institut für Physikalische Chemie, Dresden, Deutschland
  • Other articles by this author:
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/ Luis Craco
  • 2 Technische Universität Dresden, Institut für Physikalische Chemie, Dresden, Deutschland
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/ Jan-Ole Joswig
  • 3 Technische Universität Dresden, Institut für Physikalische Chemie, Dresden, Deutschland
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  • De Gruyter OnlineGoogle Scholar
/ Gotthard Seifert
  • 4 Technische Universität Dresden, Institut für Physikalische Chemie, Dresden, Deutschland
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Published Online: 2011-11-18 | DOI: https://doi.org/10.1524/zpch.2012.0158

Abstract

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.

Keywords: Battery Materials; Power Storage; DFT; Ionic Diffusion; Lithium

About the article

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


Published Online: 2011-11-18

Published in Print: 2012-02-01


Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2012.0158.

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© by Oldenbourg Wissenschaftsverlag, Dresden, Germany. Copyright Clearance Center

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