Molecular dynamics modeling and experimental study on physical properties and migration behaviors for preparation of LSCM-YSZ nanoparticles by sintering

C Yang and R Guo and Y Wu and Y Zhang and JL Yuan, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 61, 949-959 (2024).

DOI: 10.1016/j.ijhydene.2024.02.352

Segregation of A-site ions and microstructure evolution may result in performance degradation of composite electrode materials employed in reversible solid oxide cell (rSOC), which is highly related to particle interactions appeared during sintering and preparation procedures. In this study, both experimental and modeling methods are implemented to characterize the sintered morphology and to analyze the A-site ions migration behaviors for the perovskite material La0.75Sr0.25Cr0.5Mn0.5O3 (LSCM) compounded with yttria-stabilized zirconia (YSZ) in the sintering process. A molecular dynamics (MD) method is further developed to predict particle diffusion and stress distribution, which is associated to the migration and segregation behaviors for LSCM-YSZ materials. The effects of the sintering temperature, nanoparticle sizes and mass composition are also studied. It is found that the particle stress of the composite materials is positively correlated with particle migration under high sintering temperature. The diffusivities of particles increase by 5.6%-19.7% when the sintering temperature increases from 1473 K to 1873 K. The diffusivities of particles and the specific surface area increase by 25.2%-47.6% and 21%, respectively, when the nanoparticle size decreases from 60 angstrom to 40 angstrom. Low stress and weak ion segregation are both achieved for the mass composition ratio of LSCM:YSZ = 2:1 in the sintering process.

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