Dr.  Simon Daubner, M.Sc.

Dr. Simon Daubner, M.Sc.

  • Straße am Forum 7
    76131 Karlsruhe



My research interests cover

  • Modeling of battery materials including
  • Multi-physics on nano- to micro-scales such as phase transformations, chemical diffusion, elastic deformations and electrochemical reactions;
  • Scale bridging using the multiphase-field method as a link between atomistic (DFT) and coarse-grained continuum models (Newman model, P2D approaches);
  • Model reduction and homogenization approaches e.g. calculation of effective transport properties of polycrystalline or nanoporous battery particles as input for P2D models.

Most of my research has been done within the POLiS Cluster of Excellence and is focused on post-lithium systems. However, the modeling of intercalation materials is equally relevant for state-of-the-art lithium-ion batteries and novel electrode materials. The multiphase-field method can be used to model phase transformations and charge ordering during battery charging and discharging. Furthermore, it can be used to parametrize polycrystalline agglomerates, which are often found at the battery particle level. The aim of my research is the extension of existing modeling approaches to investigate and morphologically optimize promising electrode materials for lithium and post-lithium batteries. Specifically, this encompasses the

  • Extension of existing concepts of the smooth boundary method to include electrochemical surface reactions on arbitrary shapes and for polycrystalline agglomerates;
  • incorporation of fully anisotropic material properties, i.e. extension of the diffusion equation implementation to account for an anisotropic diffusion tensor;
  • Create close link to DFT to feed phase-field simulations with data from atomic scales;
  • Material-specific intercalation studies for NMC, LFP and sodium layered oxides.

Short CV

Simon Daubner Studied theoretical mechanical engineering with a focus on computational methods and numerics at the Karlsruhe Institute of Technology (KIT). His master studies were accompanied by an exchange semester at the KTH in Stockholm. Since 2019, he has been working on the modelling and simulation of battery materials using the multiphase-field method at KIT as part of his PhD studies. Phase transformations in energy materials and coupling simulation methods across scales are his main interests and led to a research stay at MIT in 2022. He is co-group leader of the microstructure mechanics group at the IAM-MMS.


Multiphase transformation and mechanical analysis of polycrystalline Cu Li Sn nanoparticle during lithiation via phase diagram-guided phase-field approach
Huang, Q.; Daubner, S.; Schneider, D.; Zheng, X.; Liu, S.; Du, Y.; Nestler, B.
2024. Electrochimica Acta, 495, Art.-Nr.: 144471. doi:10.1016/j.electacta.2024.144471
Combined study of phase transitions in the P2-type NaNiMnO cathode material: experimental, ab-initio and multiphase-field results
Daubner, S.; Dillenz, M.; Pfeiffer, L. F.; Gauckler, C.; Rosin, M.; Burgard, N.; Martin, J.; Axmann, P.; Sotoudeh, M.; Groß, A.; Schneider, D.; Nestler, B.
2024. npj Computational Materials, 10 (1), Art.-Nr.: 75. doi:10.1038/s41524-024-01258-x
Phase-field simulation for voltage profile of LixSn nanoparticle during lithiation/delithiation
Huang, Q.; Daubner, S.; Zhang, S.; Schneider, D.; Nestler, B.; Mao, H.; Liu, S.; Du, Y.
2023. Computational Materials Science, 220, 112047
Modeling battery intercalation materials with the multiphase-field method. Dissertation
Daubner, S.
2023, Dezember 1. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000164858
Modeling Anisotropic Transport in Polycrystalline Battery Materials
Daubner, S.; Weichel, M.; Hoffrogge, P. W.; Schneider, D.; Nestler, B.
2023. Batteries, 9 (6), Art.Nr.: 310. doi:10.3390/batteries9060310
Phase-field simulation for voltage profile of Li Sn nanoparticle during lithiation/delithiation
Huang, Q.; Daubner, S.; Zhang, S.; Schneider, D.; Nestler, B.; Mao, H.; Liu, S.; Du, Y.
2023. Computational Materials Science, 220, Art.-Nr.: 112047. doi:10.1016/j.commatsci.2023.112047
Triple junction benchmark for multiphase-field and multi-order parameter models
Daubner, S.; Hoffrogge, P. W.; Minar, M.; Nestler, B.
2023. Computational Materials Science, 219, Art.-Nr.: 111995. doi:10.1016/j.commatsci.2022.111995
Multiphase-field modelling of anisotropic elasticity at finite deformation in Eulerian space
Daubner, S.; Reder, M.; Prajapati, N.; Schneider, D.; Nestler, B.
2023. Journal of Computational Science, 66, Art.-Nr.: 101930. doi:10.1016/j.jocs.2022.101930
Finite element optimisation for rotational moulding with a core to manufacture intrinsic hybrid FRP metal pipes
Nieschlag, J.; Ruhland, P.; Daubner, S.; Koch, S.-F.; Fleischer, J.
2018. Production Engineering, 12 (2), 239–247. doi:10.1007/s11740-017-0788-6
Effect of tortuosity, porosity, and particle size on phase-separation dynamics of ellipsoid-like particles of porous electrodes: Cahn-Hilliard-type phase-field simulations
Santoki, J.; Daubner, S.; Schneider, D.; Kamlah, M.; Nestler, B.
2021. Modelling and simulation in materials science and engineering, 29 (6), Art.Nr. 065010. doi:10.1088/1361-651X/ac11bc
Simulating mechanical wave propagation within the framework of phase-field modelling
Liu, X.; Schneider, D.; Daubner, S.; Nestler, B.
2021. Computer methods in applied mechanics and engineering, 381, Article: 113842. doi:10.1016/j.cma.2021.113842
Phase-field formulation of a fictitious domain method for particulate flows interacting with complex and evolving geometries
Reder, M.; Schneider, D.; Wang, F.; Daubner, S.; Nestler, B.
2021. International Journal for Numerical Methods in Fluids, 93 (8), 2486–2507. doi:10.1002/fld.4984
Multiphase-field modeling of spinodal decomposition during intercalation in an Allen-Cahn framework
Daubner, S.; Kubendran Amos, P. G.; Schoof, E.; Santoki, J.; Schneider, D.; Nestler, B.
2021. Physical review materials, 5 (3), Article no: 035406. doi:10.1103/PhysRevMaterials.5.035406