My name is Lee, I master in reading from China. I am looking for help as a beginner of lammps. I am trying to simulate the process that a diomand grain grinding a workpiece of SiC block.
My question is : If I want to get the force between the grain and workpiece, which pair-style should I use?
I notice that some people use lammps to simulate the process that a diomand grain grinding a Si workpiece,they use tersoff to simulate Si - Si interactions and use morse to simulate Si - C interactions, I guess my problem is almost the same, the only difference is that my workpiece has two atom types not one, so can I still use tersoff and morse ?
like this:
pair_style hybrid tersoff morse 2.5
pair_coeff * * tersoff SiC.tersoff Si C C # Si and the first C for SiC, the second C for diomand
pair_coeff 1 3 morse 0.435 4.6487 1.9475
pair_coeff 2 3 morse xxx yyy zzz
if this is right, would you please tell me the parameters of C-C morse potential ? thank you so much!
My name is Lee, I master in reading from China. I am looking for help as a
beginner of lammps. I am trying to simulate the process that a diomand grain
grinding a workpiece of SiC block.
My question is : If I want to get the force between the grain and workpiece,
which pair-style should I use?
The answer is independent of the pair style. You can use compute reduce
to sum forces on a subset of atoms. If you do this for workpiece atoms,
then the summed force should be the external force due to the other atoms.
I notice that some people use lammps to simulate the process that a diomand
grain grinding a Si workpiece,they use tersoff to simulate Si - Si
interactions and use morse to simulate Si - C interactions, I guess my
problem is almost the same, the only difference is that my workpiece has two
atom types not one, so can I still use tersoff and morse ?
like this:
pair_style hybrid tersoff morse 2.5
pair_coeff * * tersoff SiC.tersoff Si C C # Si and the first C for
SiC, the second C for diomand
pair_coeff 1 3 morse 0.435 4.6487 1.9475
pair_coeff 2 3 morse xxx yyy zzz
yes, you can use pair hybrid, but you should set the pair coeff
tersoff values to NULL for the C atom types. See the doc
page for pair hybrid for details.
if this is right, would you please tell me the parameters of C-C morse
potential ? thank you so much!
I don't know them. You need to look in the literature to find
potential parameters.