Hi Raj,

I have never used Materials Studio (MS) to generate stress-strain curves (SSCs), but what I know based on my literature review, people use CASTEP module to generate stress tensor. However, I am not sure whether this module enables you to include thermal part of the stress tensor. What I suggest you at this point is that you can use LAMMPS to generate any SSC. In the literature many study groups have generated their initial structures using MS and run simulations through LAMMPS.

Also, the inclusion of defect in your model is another problem than how you be able to generate SSCs and you can deal with it using any software like AVOGADRO, MS, LAMMPS, or using your home-made codes.

baris.

Hi there!!

You can model the CNT accordingly, say vacancy defects or stone wales and subject it to energy minimization calculations. Then you can easily calculate Young's Modulus using classical molecular dynamics simulations (that is through Discover and Dynamics module). 

See the following papers for more detail:

https://www.researchgate.net/publication/254020588_Molecular_modeling_for_calculation_of_mechanical_properties_of_EPON862_SWCNTs_composites

https://www.researchgate.net/publication/271881409_Effect_of_Multiple_Stone-Wales_and_Vacancy_Defects_on_the_Mechanical_Behavior_of_Carbon_Nanotubes_Using_Molecular_Dynamics?ev=prf_pub

Hope this helps!

Article Molecular modeling for calculation of mechanical properties ...

Article Effect of Multiple Stone-Wales and Vacancy Defects on the Me...

I would suggest you export the model from materials studio to lammps in order to get such results.