Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene

2020 ◽  
Vol 124 (31) ◽  
pp. 17308-17319
Author(s):  
Mohan S. R. Elapolu ◽  
Alireza Tabarraei
Keyword(s):  
Grain Boundaries ◽  
Cohesive Zone ◽  
Atomistic Simulation ◽  
Simulation Based

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.

scholarly journals Defect Properties and Lithium Incorporation in Li2ZrO3

Energies ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3963
Author(s):  
Kobiny Antony Rex ◽  
Poobalasuntharam Iyngaran ◽  
Navaratnarajah Kuganathan ◽  
Alexander Chroneos
Keyword(s):  
Atomistic Simulation ◽  
Density Functional ◽  
Functional Theory ◽  
Lithium Zirconate ◽  
Simulation Based ◽  
Electrochemical Devices ◽  
Li Ion ◽  
Cluster Energy ◽  
Experimental Values ◽  
Lithium Incorporation

Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise potentials to examine the defect energetics, diffusion of Li-ions, and solution of dopants. The Li-Frenkel is the lowest defect energy process. The Li-Zr anti-site defect cluster energy is slightly higher than the Li-Frenkel. The Li-ion diffuses along the c axis with an activation energy of 0.55 eV agreeing with experimental values. The most favorable isovalent dopants on the Li and Zr sites were Na and Ti respectively. The formation of additional Li in this material can be processed by doping of Ga on the Zr site. Incorporation of Li was studied using density functional theory simulation. Li incorporation is exoergic with respect to isolated gas phase Li. Furthermore, the semiconducting nature of LZO turns metallic upon Li incorporation.

Investigating the Rolling Contact Fatigue in Rails Using Finite Element Method and Cohesive Zone Approach

2018 ◽  
Author(s):  
Mohamad Ghodrati ◽  
Mehdi Ahmadian ◽  
Reza Mirzaeifar
Keyword(s):  
Finite Element Method ◽  
Finite Element ◽  
Grain Boundaries ◽  
Fatigue Damage ◽  
Cohesive Zone ◽  
Rolling Contact Fatigue ◽  
Contact Fatigue ◽  
Rolling Contact ◽  
Wheel Load ◽  
Element Method

A micromechanical-based 2D framework is presented to study the rolling contact fatigue (RCF) in rail steels using finite element method. In this framework, the contact patch of rail and wheel is studied by explicitly modeling the grains and grain boundaries, to investigate the potential origin of RCF at the microstructural level. The framework incorporates Voronoi tessellation algorithm to create the microstructure geometry of rail material, and uses cohesive zone approach to simulate the behavior of grain boundaries. To study the fatigue damage caused by cyclic moving of wheels on rail, Abaqus subroutines are employed to degrade the material by increasing the number of cycles, and Jiang-Sehitoglu fatigue damage law is employed as evolution law. By applying Hertzian moving cyclic load, instead of wheel load, the effect of traction ratio and temperature change on RCF initiation and growth are studied. By considering different traction ratios (0.0 to 0.5), it is shown that increasing traction ratio significantly increases the fatigue damage. Also by increasing traction ratio, crack initiation migrates from the rail subsurface to surface. The results also show that there are no significant changes in the growth of RCF at higher temperatures, but at lower temperatures there is a measurable increase in RCF growth. This finding correlates with anecdotal information available in the rail industry about the seasonality of RCF, in which some railroads report noticing more RCF damage during the colder months.

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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