Molecular dynamics study of interfacial stress transfer in graphene-oxide cementitious composites

Fan, Ding and Lue, Leo and Yang, Shangtong (2017) Molecular dynamics study of interfacial stress transfer in graphene-oxide cementitious composites. Computational Materials Science, 139. 56–64. ISSN 0927-0256 (

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Graphene oxide has been recently used to create cementitious nanocomposites with enhanced mechanical properties and durability. To examine the improvement on the mechanical properties of cement by adding graphene ox- ide, the understanding of the interfacial stress transfer is a key. In this work, pull-out tests were carried out using molecular dynamics simulations, incor- porating cement and graphene oxide, to determine the shearing mechanism at the interface. For the first time, the shear stress-displacement curve, which represents the bond-slip relation has been calculated for a graphene oxide / cement nanocomposite at the molecular scale. This relation is significant and essential in multi-scale numerical modeling as it defines the mechanical properties for the interface elements. A yielding-like phase is found prior to the shear strength and a roughly bilinear softening phase (i.e. fracture/damage). Furthermore, the shear strength has been found in the range of 647.58 ± 91.18 MPa, based on different repeated simulations, which indicates strong interfacial bonding strength in graphene oxide cement.


Fan, Ding ORCID logoORCID:, Lue, Leo ORCID logoORCID: and Yang, Shangtong ORCID logoORCID:;