calculate young modulus (for CNT)

LAMMPS LAMMPS Mailing List Mirror
1

Dear All

i want to calculate young modulus (for CNT) so i use fix deform
command (I'm not sure i choose the right command or not) and give
strain to simulation box in z direction up to 50 % and obtain pressure
in z direction but the pressure value is so low (3 Gpa) and the young
modulus is like plastic materials!
the stress-strain relation is similar to what i predict but the values
aren't logical.
i will be grateful if you could help me in this case.
regards.

2

Dear All

i want to calculate young modulus (for CNT) so i use fix deform
command (I'm not sure i choose the right command or not) and give
strain to simulation box in z direction up to 50 % and obtain pressure
in z direction but the pressure value is so low (3 Gpa) and the young
modulus is like plastic materials!
the stress-strain relation is similar to what i predict but the values
aren't logical.
i will be grateful if you could help me in this case.

there have been numerous discussions of this topic in the past.
i would suggest you first check out the contents of the lammps
mailing list archives for suggestions from the previous discussions.

cheers,
     axel.