MD-Orienting lattice in LAMMPS

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SUMMARY

The discussion focuses on reproducing results from a Couette flow simulation using LAMMPS, specifically aligning the fluid cell's x-direction with the [11-2] orientation of the FCC lattice. The user provided LAMMPS commands to create a fluid region and two wall regions, utilizing the FCC lattice with specific orientations. The commands include 'lattice fcc 0.81 orient x 1 1 -2' for the fluid and 'lattice fcc 3.24 orient x -1 1 0' for the bottom wall. Confirmation and guidance from the community on the correctness of these commands were requested.

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  • Understanding of LAMMPS syntax and commands
  • Familiarity with FCC lattice structures
  • Knowledge of Couette flow simulations
  • Basic principles of molecular dynamics
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This discussion is beneficial for researchers and practitioners in molecular dynamics, particularly those working with LAMMPS, fluid dynamics simulations, and lattice structure configurations.

tjjoseph
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I am trying to reproduce results of a couette flow from a paper by Thompson & Troian.
Which has a lattice orientation as follows:

"x-direction of the fluid cell is aligned along the [11-2] orientation of the fcc lattice comprising the wall"&
"each wall of the cell consists of atoms forming two (111) planes of a fcc.

I have written the following statements in LAMMPS to reproduce it but I am not certain if it is correct.
I would greatly appreciate it if someone could confirm it or guide to some literature which could help me out.


lattice fcc 0.81 orient x 1 1 -2 orient y 1 1 1 orient z 1 -1 0
create_atoms 1 region fluid units box
lattice fcc 3.24 orient x -1 1 0 orient y 1 1 1 orient z 1 1 -2
create_atoms 2 region btm_wall units box
create_atoms 3 region top_wall units box
 
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That should be posted in LAMMPS mailing list. There you will get help.
 

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