Data-integrated scale bridging for all-solid state batteries: From electrons to atoms

PN 3-10 (II)

Project description

PN 3-10 (II) provides an important contribution toward a holistic data-integrated scale-bridging modelling of all-solid-state lithium ion batteries. The aim is to compute Li+ diffusion coefficients for complex atomistic geometries using ab initio simulations and a surrogate machine learning model. The diffusion coefficients are supplied to project PN 3-1, in which they are used for data-integrated modeling on the micro- and mesoscale. From PN 3-1, in turn, we obtain information on the relevant atomistic geometries, thus establishing a close collaborative loop between both projects.

Project information

Project title Data-integrated scale bridging for all-solid state batteries: From electrons to atoms
Project leaders Blazej Grabowski (Felix Fritzen, Yuji Ikeda)
Project staff Yongliang Ou, doctoral researcher
Project duration July 2022 - December 2025
Project number PN 3-10 (II)

Publications PN 3-10 and PN 3-10 (II)

  1. 2024

    1. Y. Ou, Y. Ikeda, L. Scholz, S. Divinski, F. Fritzen, and B. Grabowski, “Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials,” Physical Review Materials, vol. 8, no. 11, Art. no. 11, Nov. 2024, doi: 10.1103/physrevmaterials.8.115407.
    2. X. Xu, X. Zhang, A. Ruban, S. Schmauder, and B. T. Grabowski, “Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures,” Scripta materialia, vol. 242, p. 115934, 2024, doi: 10.1016/j.scriptamat.2023.115934.
    3. X. Xu, X. Zhang, E. Bitzek, S. Schmauder, and B. Grabowski, “Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials,” Acta Materialia, vol. 281, p. 120423, Dec. 2024, doi: 10.1016/j.actamat.2024.120423.

  2. 2023

    1. X. Xu, X. Zhang, A. Ruban, S. Schmauder, and B. Grabowski, “Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al,” Acta Materialia, vol. 255, p. 118986, Aug. 2023, doi: 10.1016/j.actamat.2023.118986.
    2. Á. D. Carral, X. Xu, S. Gravelle, A. YazdanYar, S. Schmauder, and M. Fyta, “Stability of binary precipitates in Cu-Ni-Si-Cr alloys investigated through active learning,” Materials Chemistry and Physics, vol. 306, p. 128053, Sep. 2023, doi: 10.1016/j.matchemphys.2023.128053.

  3. 2021

    1. X. Xu, P. Binkele, W. Verestek, and S. Schmauder, “Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars,” Molecules, vol. 26, no. 9, Art. no. 9, Apr. 2021, doi: 10.3390/molecules26092606.
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