iCon: Ionic conductivity in crystalline solids

Kinetic Monte-Carlo simulation of vacancy-based ion conduction in arbitrary crystalline structures, based on user-supplied activation energy models.

This code was developed by Philipp Hein at the Institute of Physical Chemistry, RWTH Aachen University, Germany, under the supervision of Prof. Manfred Martin.

Setup (latest release): iCon-Setup.msi
(see installation requirements and citation/license information)

Project homepage: www.icon.pc.rwth-aachen.de
DOI (scientific article): 10.1016/j.matchemphys.2020.123767
DOI (citable archive): 10.5281/zenodo.15426108

Features

• Graphical user interface (GUI) for setting up the KMC simulations
• Automatic submission of KMC jobs to remote computer clusters
• Supports every crystalline structure and both cation or anion transport
• Different doping scenarios: no doping, single dopand type or multiple dopings
• Flexible modelling of jump activation energies, depending on the surrounding atoms
  (from explicit energies for each possible environment to pure pair interactions)
• Ion transport with and without electric field
• and more

Installation requirements

• Supported operating systems (GUI): Win 10 or later
• Before installing iCon, please ensure that the following two components are installed:
  (otherwise the setup will complain)
  • Microsoft .NET 9.0 (x86) or later (link)
  • Microsoft Visual C++ 2015-2022 Redistributable (x86) 14.3 or later (link)
    (x86 runtimes are required even on x64 systems)

Documentation

• Tutorial: Overview of the iCon workflow
• User manual: Additional explanations for using the software
• Output files specification: Description of the quantities in the output files
• Developer manual: Guides for working on this project
• Changelog

Related publications

• F.M. Draber, Ph.D. thesis, RWTH Aachen University, 2021 (DOI)
• F.M. Draber, C. Ader, J.P. Arnold, S. Eisele, S. Grieshammer, S. Yamaguchi and M. Martin, Nature Materials 2020, 19, 338-346 (DOI)
• S. Grieshammer, S. Eisele, J. Koettgen, Journal of Physical Chemistry C 2018, 122, 33, 18809–18817 (DOI)
• J. Koettgen, S. Grieshammer, P. Hein, B.O.H. Grope, M. Nakayama and M. Martin, Physical Chemistry Chemical Physics 2018, 20, 14291-14321 (DOI)
• J.R. Köttgen, Ph.D. thesis, RWTH Aachen University, 2017 (DOI)
• J. Koettgen, T. Zacherle, S. Grieshammer and M. Martin, Physical Chemistry Chemical Physics 2017, 19, 9957-9973 (DOI)
• B.O.H. Grope, Ph.D. thesis, RWTH Aachen University, 2015 (RWTH Publications)
• S.P. Grieshammer, Ph.D. thesis, RWTH Aachen University, 2015 (RWTH Publications)
• S. Grieshammer, B.O.H. Grope, J. Koettgen and M. Martin, Physical Chemistry Chemical Physics 2014, 16, 9974-9986 (DOI)

License information

This code is © P. Hein, 2016-2025, and it is made available under the GPL v3 license enclosed with the software.

Over and above the legal restrictions imposed by this license, if you use this software or modified variants of it, for example for an academic publication, then you are obliged to provide proper attribution by citing the following paper:

"Kinetic Monte Carlo simulations of ionic conductivity in oxygen ion conductors"
P. Hein, B.O.H. Grope, J. Koettgen, S. Grieshammer and M. Martin
Materials Chemistry and Physics 2021, 257, 123767
DOI: 10.1016/j.matchemphys.2020.123767