The elastic constants of graphene are calculated using castep code. I am getting the value of C11 as 115GPa and youngs modulus as 112 GPa. But the reported value is 1TPa. I do not know where i am making the mistake. Help me.
Naiwrit Karmodak
For non 3D systems, castep code can not be used directly to calculate the mechanical strength of the systems. For calculation of Young's modulus for graphene calculate the C11 and C12 coefficients using E=1/2Cx^2 relationship (HOOKE's LAW), where E is the strain energy, C is elastic constant and x is the strain. Follow the papers on calculation of mechanical strength of graphene.
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