Predicting the Degradability of Bioceramics through a DFT-based Descriptor

基于DFT的描述符预测生物陶瓷的降解性

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,density functional theory(DFT)calculations was employed to explore the structural and electronic characteristics of silicate bioceramics.These findings reveal a linear correlation between the maximum isosurface value of the valence band maximum(VBM_(Fmax))and the degradability of silicate bioceramics.This correlation was subsequently validated through degradation experiments.Furthermore,the investigation 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.

生物陶瓷以其优异的生物活性和可降解性在骨缺损修复领域受到广泛关注。然而,如何使生物陶瓷降解速率与新骨生成速率相匹配仍然存在挑战,因此需要更深入地了解生物陶瓷的降解特性。本研究采用密度泛函理论(DFT)计算并探索硅酸盐生物陶瓷的电子结构。研究结果表明硅酸盐生物陶瓷价带顶电荷密度的最大值(VBM_(Fmax))与其降解性之间存在线性相关性,随后的降解实验验证了这种相关性。此外,对磷酸盐生物陶瓷的研究也证实了该描述符可用于预测不同生物陶瓷的降解性。这一发现有助于更好地理解生物陶瓷的降解机制,并有望加速可控降解生物陶瓷的设计和开发。