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Simanta Lahkar's Projects

conductivity-multilayer-graphene icon conductivity-multilayer-graphene

This repository contains model codes and some results for different projects on molecular dynamics simulations of heat transport in multilayer graphene models

electron-irradiation-modeling-simulation icon electron-irradiation-modeling-simulation

This repository contains files from my project to study and understand the defect structure evolution of WSe2 and other 2D materials under electron irradiation from TEM using molecular dynamics simulation and modeling of suitable electron-matter interactions.

failure-criteria-calibration icon failure-criteria-calibration

Python script to calibrate multi-parameter failure criteria and analyze structure and accuracy of failure surface using several test data.

graphene-grain-boundary icon graphene-grain-boundary

Inspired by the algorithm proposed by Ophus et. al. in their paper titled "Large-Scale Experimental and Theoretical Study of Graphene Grain Boundary Structures", 2015, this study is aimed to create a novel python script to generate atomistic structures of polycrystalline graphene with arbitrary grain distributions like gradient grain size

hbn-crack-initiation icon hbn-crack-initiation

This repository contains 'sample' LAMMPS simulation input scripts, various python post processing scripts, and other key files, including initial atomistic model of hBN that work as input for the different scripts - which are part of my project to analyze the 'principal' stress concentration and maximum bond strength in hBN before crack initiation.

poly-tr-mechanism icon poly-tr-mechanism

This repository contains the LAMMPS and python scripts created from the ground-up, along with the most important data, to conduct a thorough analysis of the Thermal Rectification (TR) in semi-stochastically generated atomistic models of polycrystalline graphene with graded grain size variation - using Molecular Dynamics & mapping of phonon modes.

ripple-equilibration icon ripple-equilibration

This repository contains a python script to create a combined plot using the thermodynamic outputs from all the different stages of equilibration corresponding to a molecular dynamics simulation to create wrinkles in hBN layers.

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