I am studying the solid-liquid interfaces. I created the solid-liquid coexistence system by combing solid part and liquid part with the same sectional areas together. Then the atoms in the solid were fixed, while the atoms in the liquid were allowed to move freely. The whole system reached equilibrium at a temperature above the melting point of the liquid. Then the system was slowly cooled down to a temperature below the melting point, which caused the liquid solidify. The problem was that the layers in the solidified structure as a whole move forward and backward in a plane parallel to the original solid-liquid interface. Why don't atoms in the solidified structure vibrate around their equilibrium sites? Why do they mainly move forward and backward along a particular direction?
Dear Rui Yan
Its better you put your simulation results(like movie) here. In that case, we can help you better.
But now, I suggest your fix a layers of solid atoms far away of solid liquid interface. It can help your simulation.
Rui Yan ,
Not sure if I fully understand the details of your problem but if your observing a net drift, it may be that your ensemble choice (e.g., Langevin or Nose-Hoover, thermostats) is causing the slab’s center of mass to drift. This is usually taken care of by adjusting the thermostat parameters, re-positioning the objects center of mass, or adjusting the momentum. The LAMMPS package has the commands fix recenter or momentum to address this, however, be sure this is indeed the problem with your simulation and not something more serious. If it is just oscillating within the plane, that could indicate a finite size effect. Hope this helps.
Kind regards,
Stefan
You have to remove the rotation and translation of each "object" in your system (layers, molecules, clusters ..).
- Badges
- Science topic