Computational study of the mechanical properties of the Clay/Graphene composite

Abstract

Clay soils usually have low mechanical properties that are not optimal for foundations, especially with the presence of Montmorillonite clay (MMT). Graphene (Gr) is increasingly used in several technological and structural applications to reinforce materials and composites due to its high mechanical properties. In this work, ab-initio and classical potential based computational calculations are used to study the structural and mechanical properties of MMT/Gr composite. A 1-layer heterostructure of each material was constructed to evaluate the effects of Gr as reinforced on MMT matrix. This type of composite structure is generated through an endothermic process due to the interaction between layers of the MMT. The positioning of Gr in the MMT change the basal distance, increases the simulation box of the simulated system and change the position of cations in the MMT, and the interaction between Gr and MMT is mainly of the van der Waals type. The ab-initio calculations results revealed that the mechanical properties increase up to 149% in Young's modulus in the y-direction compare to pure MMT. Classical calculations were made with deformations in the plastic and elastic range, showing increases of 250% and 278% at different compressive stresses respectively.