Uniaxial strain in graphane

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1

Dear all,
I’m trying to find Young’s modulus for graphane sheet using AIREBO POTENTIAL by applying uniaxial strain, but the change in potential energy values are not uniform with uniform increment in the strain (0.01). The input script and data files are attached, kindly have a look.

regards

Ravi Kumar
Chandigarh
India 160014

gra_rebo1.in (1.39 KB)

graphane2.coor (12.1 KB)

2

Hi,

I think potential energy should be quadratic with strain, but I am not sure you should consult with some solid mechanics book for the relation.

Thanks,
Vinit