[lammps-users] Si-O meam problems

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1

Dear all
I need to simulate a SiO2 system using MEAM. Based on the parameters published on the paper ( Modelling Simul. Mater. Sci. Eng, vol12(p1309-1329), 2005 ), I firstly change some parameters of Si in library.meam file and add O’s parameters into it. Then i write a sio2.meam file to specify other parameters, following the example in lammps.
However, when I relaxed the whole system in NPT, the system volume shrinks and I got wrong bond-length of Si-O bond.
I have been trying to solve this for a long time, any suggestion is highly appreciated!

Following the input file I use and attached is the meam parameter file i used

sio2.meam (306 Bytes)

library-tenary.meam (597 Bytes)

2

If the material
response is wrong, how do you know your parameters are correct?

Steve

3

Hi Steve,

Thanks for your reply.
Now i am just trying to repeat the calculation from the paper where i obtained these model parameters. My result is different from what they got. Now i am wondering where i make the mistake in using MEAM in lammps.

Thanks again

Yi