LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)

By Md Shajedul Hoque Thakur1; Mahmudul Islam1; Abdullah Amin; Satyajit Mojumder1; Md Mahbubul Islam2

1. Bangladesh University of Engineering & Technology 2. Wayne State University

Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations

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Version 2.0.1 - published on 13 Sep 2020

doi:10.21981/557W-Y469 cite this

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    Starting screen with default values Waiting for results screen Results screen SCREENSHOT #4 Custom function distribution curves SCREENSHOT #6

Category

Tools

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Abstract

With the emergence of nanotechnology, the applications of Functionally graded materials have shifted from their conventional usage towards sophisticated micro and nanoscale electronics and energy conversion devices. Hence, in order to study nanoscale FGM structures in LAMMPS, this tool has been developed to generate FGM structure file according to user specifications. The FGM structure is generated by dividing the structure into small chunks and then giving each chunk its appropriate composition according to the grading function.

The tool can be used to generate different FGM structures with different grading functions. The current version can generate cuboid, cylindrical or spherical nanostructures (NS) with two directions of grading-

  • Axial grading
  • Radial grading

We have already provided 3 widely used grading functions as options. They are P-FGM, E-FGM and S-FGM (see FirstTimeUserGuide in supplementary file for further description of these functions). The tool can generate FGMs with FCC and BCC lattice structures.

The tool also gives users the option to use any custom grading function. To help users in this matter, there is a plotting feature that shows the grading profile. The generated structure file can be directly downloaded and used in LAMMPS as data file. The unit of the output file is metal (for LAMMPS).

 

UPDATE 2.0: What's new:

  • Massive speed improvement, now allowing much larger structures of millions of atoms to be created.
  • More precise grading, desired and modeled distribution graphs now almost perfectly overlaps even with small number of bins.

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Credits

Multiscale Mechanical Modeling and Research Network (MMMRN)

References

https://doi.org/10.1016/j.compositesb.2020.108212

Publications

https://doi.org/10.1016/j.compositesb.2020.108212

Cite this work

Researchers should cite this work as follows:

  • Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam (2020), "LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)," https://nanohub.org/resources/fgmbuilder. (DOI: 10.21981/557W-Y469).

    BibTex | EndNote

Tags

  1. Functionally Graded Material
  2. LAMMPS
  3. molecular dynamics (MD)
  4. nanoelectronics
  5. nanomaterials
  6. nanostructure