Problems when using fix deform to get Young's and shear moduli

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1

Hi Ray,

Thanks for your reply.

Actually, I tried various settings for “pair_style”, like “pair_style airebo 3”, “pair_style airebo 2 1 1”, “pair_style airebo 2 1 0”, etc. It seems that it does not affect the results significantly. If I understand correctly, pair_style is intent to mainly consider LJ. However, stretching does not have much effect on LJ according to some literatures.

Charles

2

Hi Ray,

Thanks for your reply.

Actually, I tried various settings for “pair_style”, like “pair_style airebo 3”, “pair_style airebo 2 1 1”, “pair_style airebo 2 1 0”, etc. It seems that it does not affect the results significantly. If I understand correctly, pair_style is intent to mainly consider LJ. However, stretching does not have much effect on LJ according to some literatures.

Not just LJ interactions but also torsional. Please look at the doc page and its publication. A true AIREBO has both LJ and torsion turned on.

It is true that LJ does not affect tension that much and it is also expected that torsion does not affect graphene much. Check the AIREBO literature and see if what you are doing had been done or been considered in its fitting.

Ray