Hello
Would you please answer my questions about CNT with defects?
I want to define a CNT under tension which has fully constrained in the other side(like a cantilever beam).Now, I have some questions about putting boundary conditions and also using potential function.
1-Can we suppose the atoms which are not time integrated and therefore do not have any motion as the atoms with “ALL DOF” constraint boundary conditions?
If so, is it needed to define displacement and rotational boundary condition for them?
Clearely, I want to know what will happen if I do not use “fix” for a group of atoms.
2-When I modeled CNT with AIREBO potential function,I saw that the quantity of “ebond” is zero. Why?
3-When I modeled a CNT with a hydrogen atom instead of a Carbon atom,I saw that the hydrogen acts like a fixed member and it does not have any displacement and velocity. (AIREBO)
Why does it behave like that?
Also, I experienced the same happening as I modeled a CNT with a Si atom instead of a C atom.(Tersoff)
4-Is it possible to achieve stress-strain behavior of CNT under tension? Can I have strain as an output?
5-Would you please explain me how I can model a CNT with SW defects?
I want really thank you for your responses.
Best regards
Mehrdad
Hello
Would you please answer my questions about CNT with defects?
I want to define a CNT under tension which has fully constrained in the other side(like a cantilever beam).Now, I have some questions about putting boundary conditions and also using potential function.
1-Can we suppose the atoms which are not time integrated and therefore do not have any motion as the atoms with “ALL DOF” constraint boundary conditions?
If so, is it needed to define displacement and rotational boundary condition for them?
Clearely, I want to know what will happen if I do not use “fix” for a group of atoms.
They will not move during the simulation at all if you dont time-integrated them. Yes ALL DOF will be constrained.
2-When I modeled CNT with AIREBO potential function,I saw that the quantity of “ebond” is zero. Why?
In AIREBO, all the enrgy is defined in pair_style. You dont define bonds in this potential.
3-When I modeled a CNT with a hydrogen atom instead of a Carbon atom,I saw that the hydrogen acts like a fixed member and it does not have any displacement and velocity. (AIREBO)
Why does it behave like that?
Also, I experienced the same happening as I modeled a CNT with a Si atom instead of a C atom.(Tersoff)
Did not understand this question.
4-Is it possible to achieve stress-strain behavior of CNT under tension? Can I have strain as an output?
Yes, you can have strain as output. What is going to be our input ?
5-Would you please explain me how I can model a CNT with SW defects?
You have to create that intelligently by moving atoms around or using a atomistic builder which can do it.