Hello all,
I am eager to learn how to find elastic constants of a hexagonal crystal system like graphene. Need help with this.
Thanks in advance.
As far as I know, In CASTEP, the calculations of elastic constants calculations are possible only for orientation (C along Z, A in XZ plane), and these calculations are possible only for proper solids.
While on the VASP, you can benefit from the following link,
https://www.researchgate.net/post/Can_I_calculate_the_elastic_constants_of_2D_materials_by_VASP
As far as I know, In CASTEP, the calculations of elastic constants calculations are possible only for orientation (C along Z, A in XZ plane), and these calculations are possible only for proper solids.
While on the VASP, you can benefit from the following link,
https://www.researchgate.net/post/Can_I_calculate_the_elastic_constants_of_2D_materials_by_VASP
Dear Radha
The two dimensional graphene sheets we cannot handle directly since its dimensions will be in-terms of nano scale, however it has to be coated on a substrate of known elastic constant, then it has to be subjected a known stress difference in strain will give you an elastic constant.
Or else it has to be done through AFM
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