scholarly journals Molecular Dynamics-Based Cohesive Zone Model for Mg/Mg17Al12 Interface

Metals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 836
Author(s):  
Xiao Ru Zhuo ◽  
Aibin Ma
Keyword(s):  
Molecular Dynamics ◽  
Cohesive Zone ◽  
Fracture Process ◽  
Cohesive Zone Model ◽  
Zone Model ◽  
Separation Curve ◽  
Normal Traction ◽  
Cubic Polynomial ◽  
Simulation Results ◽  
Dynamics Simulations

The fracture of the Mg/Mg17Al12 interface was investigated by molecular dynamics simulations. The interface crack extends in a brittle manner without noticeable plasticity. The distributions of normal stress and separation along the interface were examined to render a quantitative picture of the fracture process. A normal traction–separation curve was extracted from simulation and compared with three cohesive zone models, i.e., cubic polynomial cohesive zone model, exponential cohesive zone model, and bilinear cohesive zone model. The exponential cohesive zone model exhibits the best agreement with simulation results, followed by the bilinear cohesive zone model.

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.

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.

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.

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