[S-CG58] Innovation through the Integration of Solid Earth Science and Materials Science

[SCG58-P01] Mechanical properties of 1.1nm tobermorite under shear deformations using ab initio molecular dynamics simulation

*Ikumi Kanemasu¹, Masaaki Misawa², Satoshi Ohmura¹ (1.Hiroshima Institute of Technology, 2.Fukuoka Institute of Technology)

Keywords:tobermorite, C-S-H, C-A-S-H, shear deformation, ab initio molecular dynamics

In concrete, C-S-H (Calcium Silicate Hydrate) and C-A-S-H (calcium aluminum silicate hydrate) are formed through hydration reactions with cement. X-ray diffraction experiments indicate that the structures of C-S-H and C-A-S-H are similar to those of 1.1nm tobermorite and Al-substituted 1.1nm tobermorite, respectively.
However, the mechanical properties of C-S-H and 1.1nm tobermorite, as well as the effects of Al substitution on the mechanical properties of tobermorite, have not been fully understood.
So far, we have been investigated the mechanical properties under tension and compression using molecular dynamics simulations on the atomic scale.
In addition to these uniaxial deformations, in this study, we perform shear simulations to investigate the mechanical properties under shear deformation using ab initio molecular dynamics simulations.