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

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Abstract

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.
LanguageEnglish
Pages56–64
Number of pages9
JournalComputational Materials Science
Volume139
Early online date3 Aug 2017
DOIs
StatePublished - 30 Nov 2017

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Graphene
Molecular Dynamics
Oxides
Molecular dynamics
cements
graphene
Composite
molecular dynamics
Cements
composite materials
oxides
Composite materials
Mechanical Properties
Shear Strength
Nanocomposites
shear strength
mechanical properties
Shear strength
Mechanical properties

Keywords

  • graphene oxide
  • cementitious materials
  • interfacial stress transfer
  • molecular dynamics

Cite this

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title = "Molecular dynamics study of interfacial stress transfer in graphene-oxide cementitious composites",
abstract = "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.",
keywords = "graphene oxide, cementitious materials, interfacial stress transfer, molecular dynamics",
author = "Ding Fan and Leo Lue and Shangtong Yang",
year = "2017",
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N2 - 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.

AB - 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.

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