[lammps-users] [Help]Tersoff potential on SiO2

Deal all,

I am trying to use Tersoff potential to simulate SiO2 system, but a new tersoff potential file should be written by myself. I am a newer, and I am not familiar with the file format. I have tried to write the potential file following the file "SiC.tersoff " in LAMMPS, and the parameters are obtained from “Computational Materials Science 39 (2007) 334–339”, but got no correct results.

Can anyone who has ever did some work on SiO2 send me a Tersoff potential file? I’d be thankful if you send the fully tested potential file to me.

Thanks in advance,

You can cut and paste the below into your potential file. No
guarantees though. However, using this set of parameters, I got the
same vibrational spectra of Si and O in amorphous SiO2 as Munetoh et
al did in their paper.

Zhun-Yong
University of Illinois

# Si and O mixture, parameterized for Tersoff potential
# this file is from [email protected]
# values are from Munetoh et al, Comp. Mat. Sci. 39, 334-339 (2007).

# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless

# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# m, gamma, lambda3, c, d, costheta0, n,
# beta, lambda2, B, R, D, lambda1, A

O(M) O(M) O(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968
                         1.1632e-7 2.35692 218.787 1.85 0.15
4.17108 1882.55

Si(M) Si(M) Si(M) 3.0 1.0 0.0 100390 16.217 -0.59825 0.78734
                         1.1000e-6 1.7322 471.18 2.65 0.15
2.4799 1830.8

Si(M) Si(M) O(M) 3.0 1.0 0.0 100390 16.217 -.59825 .78734
                         1.1000e-6 1.73222 471.18 2.21 0.15
2.4799 1830.8

Si(M) O(M) O(M) 3.0 1.0 0.0 100390 16.217 -.59825 .787340
                         1.1000e-6 2.04456 378.690 2.21 0.15
3.3305 1856.4947

O(M) Si(M) Si(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968
                         1.1632e-7 2.04456 378.690 2.21 0.15
3.3305 1856.4947

O(M) Si(M) O(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968
                         1.1632e-7 2.35692 218.787 1.9 0.15
4.17108 1882.55

O(M) O(M) Si(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968
                         1.1632e-7 2.35692 218.787 2.21 0.15
4.17108 1882.55

Si(M) O(M) Si(M) 3.0 1.0 0.0 100390 16.217 -.59825 .78734
                         1.1000e-6 1.73222 471.18 2.65 0.15
2.4799 1830.8