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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 23: Focus Session: Fermi level engineering of functional ceramics

KFM 23.5: Talk

Thursday, March 21, 2024, 11:00–11:20, E 124

fermi-level involved phase field modeling of grain growth in the perovskite oxide SrTiO3 — Kai Wang and •Baixiang Xu — Mechanics of Functional Materials (MFM), TU-Darmstadt, Darmstadt, Germany

The grain boundary (GB) distribution and the interaction between GB with point defects in polycrystalline ceramics significantly determine the macro properties of the materials. In order to investigate the GB properties, we developed an electro-chemo phase field model to reproduce space charge effects and the distribution of different point defects in bulk and along GB. The performance of this phase field model is benchmarked with sharp interface calculations by simulating the Fe-doped perovskite oxide SrTiO3 (STO) at the equilibrium state when iron defects in STO are immobile and mobile. Moreover, through considering the influence of fermi-level, different dopants with various valencies are taken into account in the phase field simulations. Then, the corresponding space charge effects are studied.

Keywords: phase field; space charge effects; fermi-level