Advances and Challenges in Computational Simulation of Calcium Phosphate Nucleation

Q Zhang and SH Yan and J Wang and DG Xu, CRYSTAL RESEARCH AND TECHNOLOGY, 60 (2025).

DOI: 10.1002/crat.70014

Calcium phosphate-based bioceramic materials have shown tremendous potential in biomedical applications, particularly in bone repair and replacement, due to their excellent biocompatibility and osteoconductivity. However, since nucleation events occur at the atomic scale, traditional experimental methods face significant limitations in exploring the nucleation and growth mechanisms of calcium phosphate. The introduction of multi-scale computational simulation techniques can provide comprehensive understanding the nucleation mechanism and properties of calcium phosphate. This review systematically summarizes recent progress in the computational simulation of calcium phosphate nucleation and analyzes the current challenges in the field. Finally, this study further proposes that the integration of advanced computational methods, machine learning techniques, and experimental validation will enable a comprehensive understanding of the nucleation process of calcium phosphate, bridging the gap between microscopic mechanisms and macroscopic properties.

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