Modelling

Modelling on phenomenological (finite elements, finite differences, Monte Carlo), semiempirical (e.g. pair potential calculations) and ab-initio (DFT) level is performed for in-depth analysis and detailed mechanistic understanding of defect formation, transport processes and reactions.

• Phenomenological modelling of transport processes
  • enhanced diffusion along grain boundaries

    D. Gryaznov, J. Fleig, and J. Maier Finite element simulation of diffusion into polycrystalline materials
    Solid State Sciences 10(6), 754–760 (2008). DOI: 10.1016/j.solidstatesciences.2008.03.030

  • sheet resistance caused by low electronic conductivity in microelectrodes

    A. Wedig, M. E. Lynch, R. Merkle, J. Maier, and M. Liu Sheet Resistance in Thin Film Solid Oxide Fuel Cell Model Cathodes: A Case Study on Circular Bi_1-xSr_xFeO_3-δ Microelectrodes ECS Transactions 45(1), 213–224 (2012). DOI: 10.1149/1.3701311

  • defect chemistry and transport in materials with three carriers
    
    D. Poetzsch, R. Merkle, and J. Maier Stoichiometry Variation in Materials with Three Mobile Carriers—Thermodynamics and Transport Kinetics Exemplified for Protons, Oxygen Vacancies, and Holes 
    Advanced Functional Materials 25(10), 1542–1557 (2015). DOI:10.1002/adfm.201402212

• Monte Carlo simulations of conductive network formation

  C. Pfaffenhuber, M. C. Göbel, D. Samuelis, and J. Maier Structure-conductivity relationships in soggy sand electrolytes determined by use of kinetic Monte Carlo simulation and numerical calculations In preparation, 2013

• Ab initio calculations of electronic structure and ionic defects, see the projects
  • Formation and migration of oxygen vacancies in (La,Ba,Sr)(Co,Fe)O_3-δ perovskites
  • DFT-Based Analysis for Oxygen Incorporation Mechanism in Mixed Conducting Perovskites
  • Confinement effects in ultrathin perovskite films: ab initio calculations
  • Ab inito thermodynamics: phase stability of perovskite solid solutions 
• Ab initio molecular dynamics of proton transport in H₃PO₄

  L. Vilciauskas, M. E. Tuckerman, G. Bester, S. J. Paddison, and K.-D. Kreuer The mechanism of proton conduction in phosphoric acid Nature Chemistry 4(6), 461–466 (2012). DOI: doi:10.1038/nchem.1329

• Analysis of electrochemical impedance spectroscopy of hybrid perovskite devices
• Optoionics of hybrid perovskites topics