Dear Lammps user
I want to do MD simulation on TiO2 for radiation damage. I have searched literature review and found, scientist use Pedone potential and Matsui_Akaogi potential. I have written a pair potential but not sure is it correct or not. Below I have given the file pair style using LAMMPS code
Matsui_Akoagi potential:
------------------Define Interatomic Potential -----------------
pair_style buck/coul/long 2.5
pair_coeff 1 1 31120 0.154 5.250
pair_coeff 1 2 16958 0.194 12.590
pair_coeff 2 2 11783 0.234 30.220
kspace_style ewald 1.0e-4
Pedone Potential:
------------------Define Interatomic Potential -----------------
pair_style hybrid/overlay morse 15.0 lj/cut 15.0 coul/long 15.0
pair_coeff * * coul/long
pair_coeff 1 2 morse 0.024235 2.254703 2.708943
pair_coeff 2 2 morse 0.042395 1.379316 3.618701
pair_coeff 1 2 lj/cut 1.0 1.0
pair_coeff 2 2 lj/cut 1.0 22.0
kspace_style ewald 1.0e-8
In both cases, 1 is Titanium and 2 is Oxygen. Can anybody help me with it? I have another question, I have used these potential but all the cases,
I got error
ERROR: Must use ‘kspace_modify gewald’ for uncharged system (src/KSPACE/ewald.cpp:163)
I have written this pair style based on LAMMPS archives. I have another question
Why they did not use Ti-Ti interaction?
Can I use meam potential for TiO2 radiation damage which I already found in this website. " https://materialsdata.nist.gov/handle/11115/244 "