Multiscale Model to Study the Effect of Interfaces in Carbon Nanotube-Based Composites

2005 ◽  
Vol 127 (2) ◽  
pp. 222-232 ◽  
Author(s):  
S. Namilae ◽  
N. Chandra
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Finite Element ◽  
Cohesive Zone ◽  
Cohesive Zone Model ◽  
Interfacial Region ◽  
Model Parameters ◽  
Zone Model ◽  
Pullout Tests ◽  
Nanoscale Interfaces

In order to fully harness the outstanding mechanical properties of carbon nanotubes (CNT) as fiber reinforcements, it is essential to understand the nature of load transfer in the fiber matrix interfacial region of CNT-based composites. With controlled experimentation on nanoscale interfaces far off, molecular dynamics (MD) is evolving as the primary method to model these systems and processes. While MD is capable of simulating atomistic behavior in a deterministic manner, the extremely small length and time scales modeled by MD necessitate multiscale approaches. To study the atomic scale interface effects on composite behavior, we herein develop a hierarchical multiscale methodology linking molecular dynamics and the finite element method through atomically informed cohesive zone model parameters to represent interfaces. Motivated by the successful application of pullout tests in conventional composites, we simulate fiber pullout tests of carbon nanotubes in a given matrix using MD. The results of the pullout simulations are then used to evaluate cohesive zone model parameters. These cohesive zone models (CZM) are then used in a finite element setting to study the macroscopic mechanical response of the composites. Thus, the method suggested explicitly accounts for the behavior of nanoscale interfaces existing between the matrix and CNT. The developed methodology is used to study the effect of interface strength on stiffness of the CNT-based composite.

Estimating the Cohesive Zone Model Parameters for Carbon Nanotube–Polymer Interface Using Inverse Finite Element Approach

2012 ◽  
Author(s):  
Lingyun Jiang ◽  
Chandra Nath ◽  
Johnson Samuel ◽  
Shiv G. Kapoor
Keyword(s):  
Finite Element ◽  
Carbon Nanotube ◽  
Fracture Energy ◽  
Cohesive Zone ◽  
Cohesive Zone Model ◽  
Interfacial Strength ◽  
Model Parameters ◽  
Zone Model ◽  
Displacement Curve ◽  
Polymer Interface

During machining of carbon nanotube (CNT)-polymer composites, the failure of the polymer elements occurs at the CNT-polymer interface. The interfacial behavior that can be represented by a cohesive zone model (CZM) is mainly influenced by two parameters, viz., interfacial strength and fracture energy. The objective of this study is to estimate these two specific CZM parameters using an inverse finite element (FE) simulation approach that works based on an iterative error minimization procedure. Nanoindentation tests have been conducted on a CNT-polyvinyl alcohol (PVA) composite sample containing 4 wt% multi-walled nanotubes (MWNTs). A 2D axisymmetric FE model of nanoindentation has been developed. This micro-structure based model considers the CNT, the PVA, and the cohesive zone of interface as three individual phases. The unknown interfacial parameters are determined by minimizing the error between the simulation load-displacement curve and the experimental results. The interfacial strength and the fracture energy at the CNT-PVA interface are estimated to be approximately 40 MPa and 16e−3 J/m2, respectively. This approach provides a convenient framework to understand the role of the CZM parameters at the interface between the CNT and polymer matrix.

Cohesive Zone Model for the Interface of Multiwalled Carbon Nanotubes and Copper: Molecular Dynamics Simulation

2014 ◽  
Vol 5 (3) ◽  
Author(s):  
Ibrahim Awad ◽  
Leila Ladani
Keyword(s):  
Carbon Nanotubes ◽  
Normal Stress ◽  
Multiwalled Carbon Nanotubes ◽  
Cohesive Zone ◽  
Large Scale ◽  
Cohesive Zone Model ◽  
Dynamics Simulation ◽  
Zone Model ◽  
Multiwalled Carbon ◽  
Significant Difference

Due to their superior mechanical and electrical properties, multiwalled carbon nanotubes (MWCNTs) have the potential to be used in many nano-/micro-electronic applications, e.g., through silicon vias (TSVs), interconnects, transistors, etc. In particular, use of MWCNT bundles inside annular cylinders of copper (Cu) as TSV is proposed in this study. However, the significant difference in scale makes it difficult to evaluate the interfacial mechanical integrity. Cohesive zone models (CZM) are typically used at large scale to determine the mechanical adherence at the interface. However, at molecular level, no routine technique is available. Molecular dynamic (MD) simulations is used to determine the stresses that are required to separate MWCNTs from a copper slab and generate normal stress–displacement curves for CZM. Only van der Waals (vdW) interaction is considered for MWCNT/Cu interface. A displacement controlled loading was applied in a direction perpendicular to MWCNT's axis in different cases with different number of walls and at different temperatures and CZM is obtained for each case. Furthermore, their effect on the CZM key parameters (normal cohesive strength (σmax) and the corresponding displacement (δn) has been studied. By increasing the number of the walls of the MWCNT, σmax was found to nonlinearly decrease. Displacement at maximum stress, δn, showed a nonlinear decrease as well with increasing the number of walls. Temperature effect on the stress–displacement curves was studied. When temperature was increased beyond 1 K, no relationship was found between the maximum normal stress and temperature. Likewise, the displacement at maximum load did not show any dependency to temperature.

Effects of asphalt concrete characteristics on cohesive zone model parameters of hot mix asphalt mixtures

2016 ◽  
Vol 43 (3) ◽  
pp. 226-232 ◽  
Author(s):  
S. Pirmohammad ◽  
H. Khoramishad ◽  
M.R. Ayatollahi
Keyword(s):  
Asphalt Concrete ◽  
Cohesive Energy ◽  
Cohesive Zone ◽  
Hot Mix Asphalt ◽  
Cohesive Zone Model ◽  
Experimental Tests ◽  
Model Parameters ◽  
Zone Model ◽  
Binder Type ◽  
Air Void

In this paper, the effects of the main asphalt concrete characteristics including the binder type and the air void percentage on the cohesive zone model (CZM) parameters were studied. Experimental tests were conducted on semi-circular bend (SCB) specimens made of asphalt concrete and the fracture behavior was simulated using a proper CZM. The CZM parameters of various hot mix asphalt (HMA) mixtures were determined using the SCB experimental results. Five types of HMA mixtures were tested and modeled to consider the effects of binder type and air void percentage on the CZM parameters. The results showed that as the binder in HMA mixture softened, the cohesive energy strength increased, whereas enhancing the air void percentage led to reduction of the cohesive energy and strength values. Among the studied HMA mixtures, the highest values of CZM parameters were found for the HMA mixture containing a copolymer called styrene-butadiene-styrene.

Molecular Dynamics Simulation Based Cohesive Zone Representation of Intergranular Fracture Processes in Bicrystalline Graphene

2020 ◽  
Author(s):  
MD Imrul Reza Shishir ◽  
Alireza Tabarraei
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Cohesive Zone ◽  
Cohesive Zone Model ◽  
Dynamics Simulation ◽  
Zone Model ◽  
Zone Method ◽  
Simulation Based ◽  
Dynamics Simulations ◽  
Fracture Processes

Abstract The fracture properties of various grain boundaries in graphene are investigated using the cohesive zone method (CZM). Molecular dynamics simulations are conducted using REBO2+S potential in order to develop a cohesive zone model for graphene grain boundaries using a double cantilever bicrystalline graphene sheet. The cohesive zone model is used to investigate the traction–separation law to understand the separation-work and strength of grain boundaries.

Examination of the Transferability of CTOA From Small-Scale DWTT to Full-Scale Pipe Geometries Using a Cohesive Zone Model

2020 ◽  
Author(s):  
Chris Bassindale ◽  
Xin Wang ◽  
William R. Tyson ◽  
Su Xu
Keyword(s):  
Finite Element ◽  
Cohesive Zone ◽  
Cohesive Zone Model ◽  
Element Model ◽  
Full Scale ◽  
Opening Angle ◽  
Small Scale ◽  
Zone Model ◽  
Pipe Model ◽  
Good Agreement

Abstract In this work, the cohesive zone model (CZM) was used to examine the transferability of the crack tip opening angle (CTOA) from small-scale to full-scale geometries. The pipe steel STPG370 was modeled. A drop-weight tear test (DWTT) model and pipe model were studied using the finite element code ABAQUS 2017x. The cohesive zone model was used to simulate crack propagation in 3D. The CZM parameters were calibrated based on matching the surface CTOA measured from a DWTT finite element model to the surface CTOA measured from the experimental DWTT specimen. The mid-thickness CTOA of the DWTT model was in good agreement with the experimental value determined from E3039 and the University of Tokyo group’s load-displacement data. The CZM parameters were then applied to the pipe model. The internal pressure distribution and decay during the pipe fracture process was modeled using the experimental data and implemented through a user-subroutine (VDLOAD). The mid-thickness CTOA from the DWTT model was similar to the mid-thickness CTOA from the pipe model. The average surface CTOA of the pipe model was in good agreement with the average experimental value. The results give confidence in the transferability of the CTOA between small-scale specimens and full-scale pipe.

Finite Element Simulation of Delamination in Carbon Fiber/Epoxy Laminate Using Cohesive Zone Model: Effect of Meshing Variation

2019 ◽  
Vol 964 ◽  
pp. 257-262
Author(s):  
Victor D. Waas ◽  
Mas Irfan P. Hidayat ◽  
Lukman Noerochim
Keyword(s):  
Finite Element ◽  
Carbon Fiber ◽  
Cohesive Zone ◽  
Composite Laminate ◽  
Cohesive Zone Model ◽  
Critical Force ◽  
Zone Model ◽  
Interface Elements ◽  
Dcb Specimen ◽  
Carbon Fiber Epoxy

Delamination or interlaminar fracture often occurs in composite laminate due to several factors such as high interlaminar stress, stress concentration, impact stress as well as imperfections in manufacturing processes. In this study, finite element (FE) simulation of mode I delamination in double cantilever beam (DCB) specimen of carbon fiber/epoxy laminate HTA/6376C is investigated using cohesive zone model (CZM). 3D geometry of DCB specimen is developed in ANSYS Mechanical software and 8-node interface elements with bi-linear formulation are employed to connect the upper and lower parts of DCB. Effect of variation of number of elements on the laminate critical force is particularly examined. The mesh variation includes coarse, fine, and finest mesh. Simulation results show that the finest mesh needs to be employed to produce an accurate assessment of laminate critical force, which is compared with the one obtained from exact solution. This study hence addresses suitable number of elements as a reference to be used for 3D simulation of delamination progress in the composite laminate, which is less explored in existing studies of delamination of composites so far.

Crystal orientation dependence of crack growth and stress evolution in single crystal nickel: a molecular dynamics simulation-based cohesive zone model

RSC Advances ◽  
2015 ◽  
Vol 5 (81) ◽  
pp. 65942-65948 ◽  
Author(s):  
Yuan Qi ◽  
Wen-Ping Wu ◽  
Yun-Bing Chen ◽  
Ming-Xiang Chen
Keyword(s):  
Molecular Dynamics ◽  
Cohesive Zone ◽  
Crystal Orientation ◽  
Cohesive Zone Model ◽  
Orientation Dependence ◽  
Dynamics Simulation ◽  
Zone Model ◽  
Stress Evolution ◽  
Slip Bands ◽  
Simulation Based

Void forms in the sample with (100) orientation; brittle fracture in the sample with (110) orientation; blunting and slip bands occurs in the sample with (111) orientation.

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