Effect of Pore Defects on Uniaxial Mechanical Properties of Bulk Hexagonal Hydroxyapatite: A Molecular Dynamics Study

Abstract

Hydroxyapatite (HAP) is a calcium apatite bioceramic used in various naturally-derived and synthetic forms for bone repair and regeneration. While useful for the regrowth of osseus tissue, the poor load-bearing capacity of this material relative to other biomaterials is worsened by the propensity for pore formation during the synthetic processing of scaffolds, blocks, and granules. Here we use molecular dynamics (MD) simulations to improve the current understanding of the defect-altered uniaxial mechanical response in hexagonal HAP single crystals relative to defect-free structures. The inclusion of a central spherical pore within a repeated lattice was found to reduce both the failure stress and failure strain in uniaxial tension and compression, with up to a 30% reduction in maximum stress at the point of failure compared to a perfect crystalline structure observed when a 30 Å diameter pore was included. The Z axis ([0 0 0 1] crystalline direction) was found to be the least susceptible to pore defects in tension but the most sensitive to pore inclusion in compression. The deformation mechanisms are discussed to explain the observed mechanical responses, for which charge imbalances and geometric stress concentration factor effects caused by pore inclusion play a significant role.