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Phase field modeling of intercalation kinetics: a finite interface dissipation approach

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Abstract

When two materials interact, the processes between the phases determine the functional properties of the compound. Pivotal interface phenomena are diffusion and redistribution of atoms (molecules). This is especially of interest in Lithium ion batteries where the interfacial kinetics determines the battery performance and impact cycling stability. A new phase field model, which links the atomistic processes at the interface to the mesoscale transport by a redistribution flux controlled by the so called ’interface permeability’ was developed. The model was validated with experimental data from diffusion couples. Calculations of the concentration profiles of the species at the electrode-electrolyte interface are reported. Active particle size, morphology and spatial arrangement were put in correlation with diffusion behavior for use in reverse engineering.

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Acknowledgments

The authors like to thank Dr. Ulrich Preiss for contributing to the model development and for useful discussions. We acknowledge financial support through the International Max Planck Institute for Surface and Interface Engineering of Materials (IMPRS-SurMat) and ICAMS and Addis Ababa University for supporting the preparation of this manuscript.

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Authors and Affiliations

  1. Addis Ababa Institute of Technology, Center for Materials Engineering, King George IV Street, P.O. Box 385, Addis Ababa, Ethiopia

    Nega A. Zerihun

  2. Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, IC 02-509, Universitätsstr. 150, 44801, Bochum, Germany

    Ingo Steinbach

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Correspondence to Nega A. Zerihun.

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Zerihun, N.A., Steinbach, I. Phase field modeling of intercalation kinetics: a finite interface dissipation approach. MRS Communications 6, 270–282 (2016). https://doi.org/10.1557/mrc.2016.31

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