Wang Yanqing, Xie Minghui, Zhou Zheng, Junaid Muhammad, Zong Weilin, Du Shengyang
School of Materials and Physics, China University of Mining and Technology, Xuzhou 221116, China.
School of Electrical Engineering, China University of Mining and Technology, Xuzhou 221116, China.
Materials (Basel). 2022 Dec 5;15(23):8652. doi: 10.3390/ma15238652.
Due to its unique crystal structure and nano-properties, hydroxyapatite (HA) has become an important inorganic material with broad development prospects in electrical materials, for fire resistance and insulation, and in bone repair. However, its application is limited to some extent because of its low strength, brittleness and other shortcomings. Graphene (G) and its derivative graphene oxide (GO) are well known for their excellent mechanical properties, and are widely used to modify HA by domestic and foreign scholars, who expect to achieve better reinforcement and toughening effects. However, the enhancement mechanism has not been made clear. Accordingly, in this study, G and GO were selected to modify HA using the first-principles calculation method to explore the theory of interfacial bonding of composites and explain the microscopic mechanism of interfacial bonding. First-principles calculation is a powerful tool used to solve experimental and theoretical problems and predict the structure and properties of new materials with precise control at the atomic level. Therefore, the bonding behaviors of hydroxyapatite (100), (110) and (111) crystal planes with G or GO were comprehensively and systematically studied using first-principles calculation; this included analyses of the density of states and differential charge density, and calculations of interfacial adhesion work and elastic moduli. Compared to HA (100) and (111) crystal planes, HA (110) had the best bonding performance with G and with GO, as revealed by the calculation results. The composite material systems of HA (110)/G and HA (110)/GO had the smallest density of states at the Fermi level, the largest charge transfers of Ca atoms, the largest interfacial adhesion work and the most outstanding elastic moduli. These results provide a theoretical basis for the modification of HA to a certain extent, and are beneficial to the expansion of the scope of its application.
由于其独特的晶体结构和纳米特性，羟基磷灰石（HA）已成为一种重要的无机材料，在电子材料、耐火绝缘材料以及骨修复等领域具有广阔的发展前景。然而，由于其强度低、脆性大等缺点，其应用在一定程度上受到限制。石墨烯（G）及其衍生物氧化石墨烯（GO）以其优异的力学性能而闻名，国内外学者广泛使用它们来改性HA，期望获得更好的增强和增韧效果。然而，增强机理尚未明确。因此，在本研究中，选择G和GO通过第一性原理计算方法对HA进行改性，以探索复合材料的界面结合理论，并解释界面结合的微观机制。第一性原理计算是一种强大的工具，用于解决实验和理论问题，并在原子水平上精确控制预测新材料的结构和性能。因此，使用第一性原理计算全面系统地研究了羟基磷灰石（100）、（110）和（111）晶面与G或GO的结合行为；这包括态密度和差分电荷密度分析，以及界面粘附功和弹性模量的计算。计算结果表明，与HA（100）和（111）晶面相比，HA（110）与G和GO的结合性能最佳。HA（110）/G和HA（110）/GO复合材料体系在费米能级处的态密度最小，Ca原子的电荷转移最大，界面粘附功最大，弹性模量最突出。这些结果在一定程度上为HA的改性提供了理论依据，有利于扩大其应用范围。
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