|
|||||
|
|
Molecular dynamics study on perfect and defective graphene/calcium-silicate-hydrate composites under tensile loading |
|
| Authors: | Xiaoxuan Guo Jian Li Zhihua Wang Zhiqiang Li |
| Affiliation: | 1. Institute of Applied Mechanics, Taiyuan University of Technology, Taiyuan, People’s Republic of China;2. National Demonstration Center for Experimental Mechanics Education, Taiyuan University of Technology, Taiyuan, People’s Republic of China;3. Shanxi Key Laboratory of Material Strength &4. Structural Impact, College of Mechanical and Vehicle Engineering of Taiyuan University of Technology, Taiyuan, People’s Republic of China |
| Abstract: | ABSTRACTAtomic models of graphene/calcium-silicate-hydrate (G/C-S-H) are constructed by embedding perfect or defective graphene in molecular structures of amorphous C-S-H. Molecular dynamics (MD) simulation is utilised to study mechanical properties of the G/C-S-H and the enhancing effect of perfect and defective graphene is compared. The effects of temperature and strain rate on perfect and defective G/C-S-H are also investigated and compared. The results from present simulations show that (i) the defective graphene has better enhancing effect in C-S-H than perfect one and it grows with the increase of defect sizes; (ii) the tensile strength of G/C-S-H decreases with the increase of temperature and the defective G/C-S-H is more susceptible to temperature than the perfect one; (iii) the ultimate strength and the failure strain increase significantly with the increase of strain rate and the effects of strain rate on perfect and defective G/C-S-H are similar. These findings provide important atomic insights for understanding the mechanical behaviours of G/C-S-H composite. |
| Keywords: | Molecular dynamics mechanical properties calcium-silicate-hydrate graphene defect |