Dear Users,
I have modeled gold at 50 kelvin temperature using lennard jones as the interatomic potential. My simulation box is 20*20*20 angstrom. I let the box relax in NVT at 50 kelvin for 100 picoseconds.
Here is my lammps code:
curve.xlsx (51.8 KB)
Dear Users,
I have modeled gold at 50 kelvin temperature using lennard jones as the
interatomic potential. My simulation box is 20*20*20 angstrom. I let the
box relax in NVT at 50 kelvin for 100 picoseconds.
[...]
The problem I have is that the stress-strain curve that I get at the end of
this simulation is not what I am expecting and when I carry out the exact
same code with eam potential instead I get a completely different curve
which looks very fine and correct and how it should be. I have attached
both curves to this email. I want to ask if the problem is with how I am
applying the strain to my box and whether I need to change my code to get
the correct result or whether lj potential is unable to give a correct
result for fcc crystals and I should not bother with it any more. The file
attached is only 52KB. I hope it is not inconvenient.
what makes you think, that your gold lj parameters are *supposed* to
reproduce the stress-strain behavior of fcc gold at 50K?
where did you get them? and under what conditions were they supposed to
represent gold?
axel.