Nanoscale deformation mechanisms in bulk hexagonal hydroxyapatite and effect of defects on mechanical properties
Snyder, Alexander D.
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The use of hydroxyapatite (HAP) as a bioactive scaffold and implant coating material has grown with recent advances in tissue engineering and biomaterial design. It is known that computational material design via hierarchical structuring offers reduced cost and increased material performance. The goal of understanding of material behavior and underlying causes across multiple time and length scales offers distinct advantages over traditional experimental material processing and analysis at each scale. To date, no work has been performed which specifically addresses the nanoscale deformation mechanisms of bulk hydroxyapatite or the effects of common defects on its mechanical behavior. Molecular Dynamics (MD) simulations were conducted in LAMMS with OVITO for post processing to determine the involvement of bond species in different loading cases. The effects of strain rate, temperature, vacancy pairs, and porosity on the mechanical properties of the crystal were also qualified.