I am trying to create an Al slab with two layers of oxide on top and bottom similar to the one created in the paper using LAMMPS Version: LAMMPS-64bit-8Feb2019.exe:
Verners, O., Psofogiannakis, G., & van Duin, A. C. (2015). Comparative molecular dynamics study of fcc-Al hydrogen embrittlement. Corrosion Science, 98, 40-49.
My problem is the oxide slab has a non-orthogonal crystal structure (monoclinic), so it doesn’t line up with a rectangular surface. Is there a way to convert a monoclinic supercell into an equivalent orthogonal one?
I have tried ‘trimming’ the ends of the cell by deleting atoms, but this doesn’t run correctly in LAMMPS (large outputs for temp, energy and pressure).
This is my input code, and attached is the forcefield and data files:
ffield.reax.txt (24.3 KB)
al2o3 (175 KB)
in.nvt-nve-npt (547 Bytes)
al2o3_trimmed (38.4 KB)