Ma Xingtao, Zhang Li, Wu Hong, Zhang Xingdong, Yang Mingli
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
National Engineering Research Center for Biomaterials, Sichuan University, Chengdu, 610064, China.
J Mol Model. 2017 May;23(5):156. doi: 10.1007/s00894-017-3316-x. Epub 2017 Apr 6.
Biphasic calcium phosphate (BCP) bioceramics, the mixture of hydroxyapatite (HA) and beta- tricalcium phosphate (β-TCP), are widely used as bone repair materials. Optimization of its composition and mixing pattern is crucial for its design and preparation. A series of BCP structures with a HA/β-TCP mass ratio of 0/100, 30/70, 50/50, 70/30, and 100/0 were constructed and studied with a simulated annealing molecular dynamics method. On the basis of equilibrated BCP structures, their elastic constants and moduli were computed and analyzed. With increasing HA content, the elastic moduli of BCP increase. Under the same mass ratio (50/50), the elastic moduli have no distinct changes for different mixing patterns. Calculations on the uniaxial extension of BCP reveal a sophisticated nonlinear and loading-path dependent behavior. The maximum stress decreases with increasing β-TCP content and mixing level.
双相磷酸钙（BCP）生物陶瓷是羟基磷灰石（HA）和β-磷酸三钙（β-TCP）的混合物，被广泛用作骨修复材料。优化其组成和混合模式对其设计和制备至关重要。采用模拟退火分子动力学方法构建并研究了一系列HA/β-TCP质量比为0/100、30/70、50/50、70/30和100/0的BCP结构。在平衡的BCP结构基础上，计算并分析了它们的弹性常数和模量。随着HA含量的增加，BCP的弹性模量增大。在相同质量比（50/50）下，不同混合模式的弹性模量没有明显变化。对BCP单轴拉伸的计算揭示了一种复杂的非线性和依赖加载路径的行为。最大应力随着β-TCP含量和混合水平的增加而降低。
