[lammps-users] LJ potential parameter

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Hi

I’m trying to make Cu-Zr metallic glass using LJ(12-6)potential.

I used both 12-6 and 8-4 LJ potential and calculated bulk moduluse.

In Cu case, calculated bulk moduluse is about 4 times greater than reference.
and in Zr case, calculated bulk modulus is about 10 time greater than reference…

I think the parameter value is wrong,
But i don’t know what is wrong …

If somebody had used LJ potential, can you check if my parameter is wrong or not …

The parameter which i used is listed below ( LJ 12-6 potential)

For Cu
sigma 2.27286 epsilon 0.44966

For Zr
sigma 2.81524 epsilon 0.82873


I hope anyone who use LJ potentail … can give me a advice… !!

Thanks !! :smiley:



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2

You might want to use a better potential than LJ:

Mendelev et al, ‘Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys’, Phil. Mag. 89 , pp.967-987 (2009).

Z.I.

줘브레이커 wrote: