title: Fracture mechanics of hydroxyapatite single crystals under geometric confinement.
abstract: Geometric confinement to the nanoscale, a concept that refers to the characteristic dimensions of structural features of materials at this length scale, has been shown to control the mechanical behavior of many biological materials or their building blocks, and such effects have also been suggested to play a crucial role in enhancing the strength and toughness of bone. Here we study the effect of geometric confinement on the fracture mechanism of hydroxyapatite (HAP) crystals that form the mineralized phase in bone. We report a series of molecular simulations of HAP crystals with an edge crack on the (001) plane under tensile loading, and we systematically vary the sample height whilst keeping the sample and the crack length constant. We find that by decreasing the sample height the stress concentration at the tip of the crack disappears for samples with a height smaller than 4.15nm, below which the material shows a different failure mode characterized by a more ductile mechanism with much larger failure strains, and the strength approaching that of a flaw-less crystal. This study directly confirms an earlier suggestion of a flaw-tolerant state that appears under geometric confinement and may explain the mechanical stability of the reinforcing HAP platelets in bone.
authors.affiliation: Laboratory for Atomistic and Molecular Mechanics (LAMM), Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139, USA.
authors.forename: Flavia
authors.initials: F
authors.lastname: Libonati
authors.forename: Arun K
authors.initials: AK
authors.lastname: Nair
authors.forename: Laura
authors.initials: L
authors.lastname: Vergani
authors.forename: Markus J
authors.initials: MJ
authors.lastname: Buehler
mesh_terms: D001672:Biocompatible Materials / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization; D017886:Durapatite / Q000737:chemistry*; D055119:Elastic Modulus; D008956:Models, Chemical; D008958:Models, Molecular; D013314:Stress, Mechanical; D013718:Tensile Strength
chemical_list: D001672:Biocompatible Materials; D017886:Durapatite