Author Topic: Young’s modulus of graphene  (Read 774 times)

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Offline Mr sun

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Young’s modulus of graphene
« on: August 3, 2017, 13:54 »
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Recently, I am studying the script of Young's modulus of Umberto Martinez's graphene at the site "https://quantumwise.com/forum/index.php?topic=4717.msg20438#msg20438" (see above). By running Umberto Martinez's script I got a value of 1.371TGpa for a Young's modulus of graphene. And I use my own script (see attachment), the script's elastic_constant module to get another graphene Young's modulus (see Figure 1). Which one is correct?

Offline Petr Khomyakov

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Re: Young’s modulus of graphene
« Reply #1 on: August 3, 2017, 14:39 »
I guess one way to figure it out by comparing to some literature values, e.g., taken from experimental or other DFT studies. So, you may google this kind of information or do searching at the Web of Science.

Offline Mr sun

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Re: Young’s modulus of graphene
« Reply #2 on: August 3, 2017, 15:43 »
  Dear Peter,
 I want to know which method is correct, how to calculate the Young’s modulus of a 2D material?


Offline Petr Khomyakov

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Re: Young’s modulus of graphene
« Reply #3 on: August 3, 2017, 16:14 »
The Young's modulus value of 1.37 TPa obtained with Umberto's script seems to be consistent with that of 1.1 TPa calculated in this work posted at https://arxiv.org/abs/0906.5237.

Offline Julian Schneider

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Re: Young’s modulus of graphene
« Reply #4 on: August 3, 2017, 22:18 »
The elastic constants analysis object is primarily suited for bulk materials, not for 2D- or 1D-systems, so the script should be more correct.