Experimental study and DFT+U calculations on the impact of Rare-Earth ion (La3+, Sm3+, Y3+, Yb3+) doped CeO2 Core-Shell abrasives on polishing performance

[Display omitted] •A series of carbon spheres coated with rare-earth ion-doped CeO2 (CS@CeO2) were synthesized using environmentally friendly hydrothermal and chemical precipitation methods.•The CS@Ce0.9Y0.1O2 abrasives demonstrated the highest Ce3+(46.23%) and Vo (25.39%) concentrations.•The CS@Ce0.9Y0.1O2 abrasive exhibited the best polishing performance: MMR=221.04 nm/min; Ra = 0.26 nm; SR=1.42 nm.•DFT+U calculations indicated a correlation between the ionic radius of the doped ions and the oxygen vacancy formation energy.•The doping mechanisms and the polishing mechanisms of core–shell abrasives were discussed in detail. A series of carbon spheres coated with Rare-Earth ion-doped (La3+, Sm3+, Y3+, Yb3+) CeO2 (CS@CeO2) were synthesized using eco-friendly hydrothermal and chemical precipitation methods. The structural characteristics of the abrasives were thoroughly analyzed using XRD, SEM, TEM, and FT-IR techniques. A detailed analysis of Ce3+ and Vo concentrations on the CeO2 layer surface was conducted using XPS and Raman spectroscopy. The analysis results indicated that CS@Ce0.9Y0.1O2 abrasives exhibited the highest Ce3+ (46.23 %) and Vo (25.39 %) concentrations. Additionally, the polishing performance of the abrasives was evaluated using atomic force microscopy (AFM). The CS@Ce0.9Y0.1O2 abrasive exhibited superior polishing performance, achieving the lowest surface roughness (Ra = 0.26 nm) compared to commercial abrasives (Ra = 0.77 nm), reducing Ra by 66.23 %. Moreover, density functional theory with the Hubbard U method (DFT+U) was used to systematically investigate the oxygen vacancy formation energy, structural stability, and electronic properties of CeO2 doped with Rare-Earth ions. These findings demonstrate that doping with Rare-Earth ions possessing ionic radii close to that of Ce4+ effectively enhances the concentration of oxygen vacancies and Ce3+ ions, which is crucial for improving polishing performance. This work provides valuable reference data on the doping of Rare-Earth ions in CeO2-based polishing abrasives.