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

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1

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,

2

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