title: Large Deformation Mechanisms, Plasticity, and Failure of an Individual Collagen Fibril With Different Mineral Content.
abstract: Mineralized collagen fibrils are composed of tropocollagen molecules and mineral crystals derived from hydroxyapatite to form a composite material that combines optimal properties of both constituents and exhibits incredible strength and toughness. Their complex hierarchical structure allows collagen fibrils to sustain large deformation without breaking. In this study, we report a mesoscale model of a single mineralized collagen fibril using a bottom-up approach. By conserving the three-dimensional structure and the entanglement of the molecules, we were able to construct finite-size fibril models that allowed us to explore the deformation mechanisms which govern their mechanical behavior under large deformation. We investigated the tensile behavior of a single collagen fibril with various intrafibrillar mineral content and found that a mineralized collagen fibril can present up to five different deformation mechanisms to dissipate energy. These mechanisms include molecular uncoiling, molecular stretching, mineral/collagen sliding, molecular slippage, and crystal dissociation. By multiplying its sources of energy dissipation and deformation mechanisms, a collagen fibril can reach impressive strength and toughness. Adding mineral into the collagen fibril can increase its strength up to 10 times and its toughness up to 35 times. Combining crosslinks with mineral makes the fibril stiffer but more brittle. We also found that a mineralized fibril reaches its maximum toughness to density and strength to density ratios for a mineral density of around 30%. This result, in good agreement with experimental observations, attests that bone tissue is optimized mechanically to remain lightweight but maintain strength and toughness.
authors: Laboratory for Atomistic and Molecular Mechanics (LAMM), Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
authors: Baptiste
authors: B
authors: Depalle
authors: Laboratory for Atomistic and Molecular Mechanics (LAMM), Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
authors: Zhao
authors: Z
authors: Qin
authors: Department of Mechanical and Industrial Engineering, Northeastern University, Boston, MA, USA.
authors: Sandra J
authors: SJ
authors: Shefelbine
authors: Laboratory for Atomistic and Molecular Mechanics (LAMM), Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.|Center for Computational Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.|Center for Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
authors: Markus J
authors: MJ
authors: Buehler
mesh_terms: D000818:Animals; D003094:Collagen / Q000737:chemistry*; D017886:Durapatite / Q000737:chemistry*; D006801:Humans; D008956:Models, Chemical; D016474:Weight-Bearing
chemical_list: D003094:Collagen; D017886:Durapatite
keywords: BIOMECHANICS; BIOMINERALIZATION; BONE; COLLAGEN; CROSSLINKS; HYDROXYAPATITE; MOLECULAR MODELING