Molecular insights into strengthening of biomineral apatite with carbon nanofillers: A simulation study

Abstract

Biomineral apatite (Ap) has been widely utilized in clinical bone graft procedures for over 25 years. However, its lower tensile strength and fracture toughness compared to natural bone limit its application in large load-bearing systems. This approach aims to enhance the mechanical performance of Ap while preserving its bioactivity, thereby expanding its potential clinical applications. In this study, the creation and processing of carbon nanofiller-based Ap nanocomposites, including pristine and vacancy-defective carbon nanofillers, are investigated using molecular dynamics simulations. The mechanical behaviour of Ap nanocomposites reinforced with three types of carbon nanofillers (CNF) is examined: (i) three-dimensional metallic carbon nanostructure with interlocking hexagons T6B (beam-like), (ii) carbon nanotubes (CNT), and (iii) three-dimensional metallic carbon nanostructure with interlocking hexagons T6P (plate-like). The analysis encompasses detailing the methodology utilized for modelling the equilibrated structures of CNF/Ap nanocomposites, along with the characterization of their elastic parameters. Computational findings reveal the significant impact of CNT chirality, Aspect Ratio (AR) of T6B and orientation of T6P on the mechanical properties of the nanocomposites and observed inclusion of CNF enhances the mechanical properties compared with those of pure Ap. The findings indicate that the lower diameter CNT and smaller cross-sectional area of T6B exhibit higher tensile strength compared to the larger CNT diameter and larger cross-sectional area of T6B of the same length. Further, the analysis highlights the substantial influence of vacancy defects concentration on CNF on the mechanical behaviour of nanocomposites, with an increase in defects correlating to a decrease in the mechanical strength of both CNF and CNF-based nanocomposites.