Fracture toughness of calcium-silicate-hydrate grains from molecular   dynamics simulations
  Cement is the most widely used manufacturing material in the world and improving its toughness would allow for the design of slender infrastructure, requiring less material. To this end, we investigate by means of molecular dynamics simulations the fracture of calcium-silicate-hydrate (C-S-H), the binding phase of cement, responsible for its mechanical properties. For the first time, we report values of the fracture toughness, critical energy release rate, and surface energy of C-S-H grains. This allows us to discuss the brittleness of the material at the atomic scale. We show that, at this scale, C-S-H breaks in a ductile way, which prevents from using methods based on linear elastic fracture mechanics. Knowledge of the fracture properties of C-S-H at the nanoscale opens the way for an upscaling approach to the design of tougher cement. 
M. Bauchy, H. Laubie, M. J. Abdolhosseini Qomi, C. G. Hoover, F.-J.   Ulm, and R. J.-M. Pellenq
cond-mat.mtrl-sci cond-mat.dis-nn