Predicting the Degradability of Bioceramics through a DFT-based Descriptor
Source abstract
Abstract
Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability.However, challenges remain in matching the rate between bioceramic degradation and new bone formation, necessitating a deeper understanding of their degradation properties.In this study, we employed density functional theory (DFT) calculations to explore the structural and electronic characteristics of silicate bioceramics.Our findings reveal a linear correlation between the maximum isosurface value of the valence band maximum (VBMFmax) and the degradability of silicate bioceramics.This correlation was subsequently validated through degradation experiments.Furthermore, our investigations on phosphate bioceramics demonstrates the potential of this descriptor in predicting the degradability of a broader range of bioceramics.This discovery offers valuable insights into the degradation mechanism of bioceramics and holds promise for accelerating the design and development of bioceramics with controllable degradation.
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OpenAlex topics: Advanced Chemical Sensor Technologies · Cell Image Analysis Techniques · Digital Imaging for Blood Diseases
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References (60)
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