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Solving Finite Element Code in MATLAB

• Main script [view code]
• Function: Gauss Integral for Q4 element in iso-parametric space [view code]
• Find all the codes in my GitHub repo

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Molecular Dynamics (MD)

Here are a few sample LAMMPS scripts for:

• Uniaxial Deformation
• Shock Simulation
• Thermal Conductivity Analysis

Uniaxial Deformation

Uniaxial compression

• Download uniaxial compression script
• for more info –> Check out our CMS article

Uniaxial tension

• Download uniaxial tension script [coming soon]
• for more info –> Check out our CMS article

Simple (edge) shear

• Download shear script [coming soon]
• for more info –> Check out our JAP article

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Shock Simulation

Food for thought 1: Why do we simulate uniaxial compression/tension in MD codes with a strain rate of 10⁸ or 10⁹ s^-1 and how come we do not even observe any shock waves?

Submit

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Food for thought 2: Does Poisson’s ratio influence shock compression? Specifically, does the lateral dimension expand in response to compression along the shock direction?

Submit

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This tutorial provides a LAMMPS script for shock simulation.

• View shock simulation pseudocode theory
• Download shock simulation pseudocode

Hugoniot vs. Rayleigh:

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Modifying EAM interatomic potential (modifying LAMMPS C++ source codes)

• View how-to
• Check out our Acta Materialia paper for details [section 4.2 in main text and Figs. S3 & S4 of the supplementary file]
• [Download the modified codes] (coming soon)

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Thermal Conductivity Analysis

Muller-Plathe Method (reverse non-equilibrium molecular dynamics)

• Download rNEMD script
• for more info –> Check out our APL letter

Green-Kubo Method (equilibrium molecular dynamics)

• Download EMD script
• for more info –> Check out our APL letter

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OVITO

Calculate atomic level von Mises stress from per-atom stress tensors

• Download OVITO file (binary file, open inside OVITO as a new modifier)

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Bash

Edit repeating entries in a LAMMPS restart file to use as a continuation of previous file

• Download bash script [view code]
• for sample files & worked-out example –> See GitHub repo

Remove velocities (or any other unwanted properties) from xyz or data file

• Download bash script [view code]
• for sample files & worked-out example –> See GitHub repo

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Gnuplot

Automating axes decor

• Download GnuPlot script [view code]

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ASME IMECE 2024 Poster Symposium

• View poster