Project Details
Projekt
Microstructure-based Property Calculation and Data-driven Optimization of Protonic Ceramics
Applicant
Professorin Dr.-Ing. Bai-Xiang Xu
Subject Area
Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
Synthesis and Properties of Functional Materials
Synthesis and Properties of Functional Materials
Term
since 2026
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 556363981
The protonic conductivity and chemo-mechanical stability of proton-conducting ceramics are closely linked to their microstructural characteristics, such as grain boundary ionic resistance, grain morphology and residual pores. A thorough understanding of these dependencies is essential to enable targeted material optimization from a microstructural perspective, which further informs the rational design of process parameters and material compositions. In this project we will first develop an electro-chemo-mechanically coupled continuum model and the finite element codes for calculation of protonic conductivity and electrochemical performance. Thereby the microstructural aspects, e.g., grain and pore morphology and grain boundary property including the space charge layer effect, will be explicitly included in the model. Subsequently high-throughput finite element simulations will be conducted for systematic parameter study of various microstructural features on proton transport and electrochemical performance. From the simulation data machine learning models of the microstructure-defect-property relationships will be trained, tested and validated. This enables quantitative analysis of the influence of individual microstructural as well as the prediction of the effective proton conductivity. Ultimately, a data-driven inverse microstructure design framework will be developed - employing both direct and indirect inverse design approaches - towards improved protonic ceramics. With the aimed multi-physics model-based property calculations and data-driven inverse microstructure design, the current project contributes and profits simultaneously to the Research Unit SynDiPET through close bilateral cooperations with all other projects.
DFG Programme
Research Units
