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Nuwan Dewapriya's blog

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Modelling fracture of graphene using Griffith’s criterion and quantized fracture mechanics

In armchair graphene sheets, crack propagates perpendicular to the applied strain, whereas crack propagation in zigzag sheets occurs at an angle to the straining direction. This occurs due to different bond structure along armchair and zigzag directions as shown in Fig. 1. Videos 1 and 2 show the fracture of armchair and zigzag sheets, respectively.

 

Fig. 1: Armchair and zigzag directions of graohene

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Visualizing LAMMPS molecular dynamics trajectories using visual molecular dynamics (VMD)

It is very important to visualize molecular dynamics (MD) trajectories since there are many aspects of MD simulations which are difficult to identify without a proper visualization tool. Improper bounday condition in MD is one of such examples. I use Visual Molecular Dynamics (VMD) to visualize my MD simulations. Some of my movies, created using VMD, are shown below.

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Installing and running LAMMPS molecular dynamics package: nanoscale tensile test of a graphene nanoribbon using LAMMPS

I have recently created a webpage to share my knowledge on LAMMPS. I have shared some useful information and links to valuable web pages. I think my webpage contains enough information for someone to install and run LAMMPS. To demonstrate the simulation procedure of LAMMPS, I performed an uniaxial tensile test on a graphene nanoribbon. The required LAMMPS input files for the simulation is also available online. The web page is still a part of another web page, I'll create a separate one soon.

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