Cellulose crystals plastify by localized shear

While most attention has so far been devoted to the tensile properties of crystalline cellulose, the main elementary building block of plants, we show here using atomistic simulations that their shear is also an important mode of deformation, occurring at stress levels lower than tension with much larger ductility. We also demonstrate how crystalline defects like dislocations drastically facilitate plasticity. This analysis can be used as a basis for the micromechanical modeling of cellulose microfibrils that are currently considered as promising eco-friendly alternatives to synthetic fibers for structural materials.Cellulose microfibrils are the principal structural building blocks of wood and plants. Their crystalline domains provide outstanding mechanical properties. Cellulose microfibrils have thus a remarkable potential as eco-friendly fibrous reinforcements for structural engineered materials. However, the elastoplastic properties of cellulose crystals remain poorly understood. Here, we use atomistic simulations to determine the plastic shear resistance of cellulose crystals and analyze the underpinning atomic deformation mechanisms. In particular, we demonstrate how the complex and adaptable atomic structure of crystalline cellulose controls its anisotropic elastoplastic behavior. For perfect crystals, we show that shear occurs through localized bands along with noticeable dilatancy. Depending on the shear direction, not only noncovalent interactions between cellulose chains but also local deformations, translations, and rotations of the cellulose macromolecules contribute to the response of the crystal. We also reveal the marked effect of crystalline defects like dislocations, which decrease both the yield strength and the dilatancy, in a way analogous to that of metallic crystals.


Cellulose crystals plastify by localized shear
Type de publication
Article de revue
Année de publication
Proceedings of the National Academy of Sciences
Soumis le 19 juillet 2018