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)
sigma 2.27286 epsilon 0.44966
sigma 2.81524 epsilon 0.82873
I hope anyone who use LJ potentail … can give me a advice… !!
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