Abstract Mechanochemical synthesis method has been used to prepare nanocrystalline B-type carbonated fluoroapatite (B-CFA). Fourier transform infrared (FTIR) spectroscopy along with X-ray diffraction (XRD) technique was carried out to investigate the effect of milling time on the preparation of B-CFA. In vitro bioactivity of FA during synthesis was examined also by FTIR spectroscopy after soaking in simulated body fluid (SBF). Furthermore, the mechanical properties including hardness, fracture toughness, compressive strength, longitudinal modulus, Young's modulus, shear modulus and bulk modulus of the sintered samples, at 1000 and 1200 °C, for different milling times were measured by ultrasonic non-destructive technique. Furthermore, theoretical model is presented for FA according to the formula Ca10(PO4)6F2·18H2O. The QSAR properties including log P, total energy, heat of formation, energy gap, dipole moment, ionization potential, polarizability, molar refractivity and molecular weight were calculated. FTIR and XRD results revealed that single phase B-CFA was successfully formed after 9 h of milling. Moreover, the results also pointed out that the total energy of FA is much more than hydroxyapatite (HA) indicating that the structure of FA is more stable than HA. These results are in agreement with XRD ones for the sintered samples where they did not undergo decomposition reflecting its thermal stability.

中文翻译：

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机械化学合成过程中碳酸氟磷灰石的体外生物活性、物理和机械性能

摘要 采用机械化学合成法制备了纳米晶B型碳氟磷灰石（B-CFA）。采用傅里叶变换红外 (FTIR) 光谱和 X 射线衍射 (XRD) 技术研究球磨时间对 B-CFA 制备的影响。在模拟体液 (SBF) 中浸泡后，还通过 FTIR 光谱检查合成过程中 FA 的体外生物活性。此外，通过超声无损技术测量了烧结样品在 1000 和 1200°C 下不同球磨时间的力学性能，包括硬度、断裂韧性、压缩强度、纵向模量、杨氏模量、剪切模量和体积模量。此外，根据公式Ca10(PO4)6F2·18H2O，提出了FA的理论模型。计算了 QSAR 特性，包括 log P、总能量、形成热、能隙、偶极矩、电离势、极化率、摩尔折射率和分子量。FTIR 和 XRD 结果表明，在研磨 9 小时后成功形成了单相 B-CFA。此外，结果还指出 FA 的总能量远大于羟基磷灰石 (HA)，表明 FA 的结构比 HA 更稳定。这些结果与烧结样品的 XRD 结果一致，其中它们没有发生分解，反映了其热稳定性。FTIR 和 XRD 结果表明，在研磨 9 小时后成功形成了单相 B-CFA。此外，结果还指出 FA 的总能量远大于羟基磷灰石 (HA)，表明 FA 的结构比 HA 更稳定。这些结果与烧结样品的 XRD 结果一致，其中它们没有发生分解，反映了其热稳定性。FTIR 和 XRD 结果表明，在研磨 9 小时后成功形成了单相 B-CFA。此外，结果还指出 FA 的总能量远大于羟基磷灰石 (HA)，表明 FA 的结构比 HA 更稳定。这些结果与烧结样品的 XRD 结果一致，其中它们没有发生分解，反映了其热稳定性。