Computer simulations on the structures of biphasic calcium phosphate bioceramics

【作者】 马兴涛； 邬鸿； 杨明理；

【机构】 四川大学原子与分子物理研究所；

【摘要】 Biphasic calcium phosphate(BCP) bioceramic, a mixture of hydroxyapatite(HAP) and beta phosphate(β-TCP) with different mass ratios, is one kind of important bone repair material. We constructed a series of BCP models with a mass ratio of 70/30, 50/50, 30/70, 0/100, and 100/0. In addition, four models with different mixing patterns were constructed at a fixed mass ratio of 50/50. The stationary structures of the constructed models were obtained by using a simulated annealing approach. The elastic constants Cij of all these structures were then evaluated to deduce their bulk modulus B, shear modulus K, Young’s modulus E and Poisson ratio η. The predicted elastic properties of pure HAP and β-TCP are in good agreement with experiments and other works. With increasing HAP/ β-TCP mass ratio, the elastic moduli of BCP increases, while its Poisson’s ratio decreases. Under the same mass ratio(50/50), the elastic moduli and Poisson’s ratio of BCP with different mixing patterns have no distinct changes. Our study is helpful to understand the formation mechanism of BCP and to guide the design of new bioceramics.更多还原

【Abstract】 Biphasic calcium phosphate(BCP) bioceramic, a mixture of hydroxyapatite(HAP) and beta phosphate(β-TCP) with different mass ratios, is one kind of important bone repair material. We constructed a series of BCP models with a mass ratio of 70/30, 50/50, 30/70, 0/100, and 100/0. In addition, four models with different mixing patterns were constructed at a fixed mass ratio of 50/50. The stationary structures of the constructed models were obtained by using a simulated annealing approach. The elastic constants Cij of all these structures were then evaluated to deduce their bulk modulus B, shear modulus K, Young’s modulus E and Poisson ratio η. The predicted elastic properties of pure HAP and β-TCP are in good agreement with experiments and other works. With increasing HAP/ β-TCP mass ratio, the elastic moduli of BCP increases, while its Poisson’s ratio decreases. Under the same mass ratio(50/50), the elastic moduli and Poisson’s ratio of BCP with different mixing patterns have no distinct changes. Our study is helpful to understand the formation mechanism of BCP and to guide the design of new bioceramics.更多还原