Dear,
I would like to simulate contact angle variation of iron particle on alumina ceramic.but i in my process iron particles spread out ?how to solve this problem.
in.FeAl22.lmp (2.4 KB)
Check your force field. Has it been verified for this kind of system?
I referred force feilds value according to this paper.(l/J).
Synergistic lubrication effect of Al2O3 and MoS2 nanoparticles confined between iron surfaces: a molecular dynamics study
The paper is rather vague and I don’t believe the model is accurate.
The Aluminium modeled by EAM is metallic Aluminium which is quite different from Aluminium cations in Alumina, i.e. Al2O3. You need a different potential for that and using pair style hybrid to combine UFF for oxygen with EAM for aluminium is bogus and will not work well. In addition you Lennard-Jones cutoff of 2 angstrom makes no sense.
There are much better potentials in then literature.
Thank you sir
Sir, I would like to simulate wetting behavior of iron particle on alumina ceramic.
pair_style hybrid vashishta morse 15 lj/cut 15 eam
pair_coeff * * vashishta AlO.vashishta Al O NULL
pair_coeff 3 3 eam Fe.eam
pair_coeff 1 3 morse 0.335800 3.049000 1.272079
pair_coeff 2 3 lj/cut 0.06 2
is it ok sir?
Make some tests. This is not an input or potential file approval service. This is research. It is your job to figure out if this is a suitable force field. I have serious doubts for reasons I have pointed out to you multiple times before.
In general, please note that this kind of question is off-topic for this forum. This is for questions about using LAMMPS, NOT about how to do your research.