Hello everyone,
I had one doubt while carrying out equilibration simulations of SiC2. I am trying to use the SiC.Tersoff potential file and extend it for fixing the potential for SiC2 ( Silagraphene).
Both of the structures are different. Because of the different locations of the C-C bond and Si-Si bond, it should have different values of " m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A " in the Tersoff potential file. So how do I go about extending it?
Any advice is welcome. Thank you for your time.
Yours sincerely,
Regards,
Upamanyu
Hello everyone,
I had one doubt while carrying out equilibration simulations of SiC2. I am
trying to use the SiC.Tersoff potential file and extend it for fixing the
potential for SiC2 ( Silagraphene).
Both of the structures are different. Because of the different locations
of the C-C bond and Si-Si bond, it should have different values of " m,
gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A " in
the Tersoff potential file. So how do I go about extending it?
read the papers about how tersoff potentials get parameterized and follow
that procedure.
axel.