Hello, everyone :
I am a beginner of LAMMPS. I try to run a proton diffusion simulation in YSZ(Zr, Y, O) solid system with a ReaxFF. At the later stage of my simulation, i find all the atoms moves very fast along the same direction. It’s clear that something must go wrong.
I use two lines to set my initial velocity and ensemble:
velocity all create 1300 114514 dist gaussian
fix ensemble2 all npt temp 1300 1300 10 iso 0 0 100
timestep = 0.1
I want to know whether is wrong that directly giving all atoms such a high velocity then just “fix npt”
If i want to realize the right simulation about proton diffusion under certain temperature, how to set the reasonable process to keep temperature.
Another possibility i guess is that, the ReaxFF is developed to simulate the process that hydrogen molecule react with the surface of YSZ oxide. However, i just insert mono-hydrogen atoms in the inner of the solid. The potentials lost effect? But at the early of simulation, atoms do not move fast along the same direction.
Two gif for the different stages (0-100 timesteps and 300-400 timesteps)of my simulation:
Any advice and discussion is welcome and appreciated.
Please search the forum (and the web) for “Flying Icecube Syndrome” which is nicely shown by your animations.
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