[Pw_forum] Young's Modulus

[mohsen modaresi]

Dear Stefano, Eyvaz and Mike,
Thanks for your reply. I follow this procedure and get Young's Modulus for
CNT (3,3):
1) relax the structure.
2) compressed the structure in Z direction (parallel to the axis of
nanotube) and calculate "Force" between atoms and then calculate the Young's
Modulus by using it's definition (  E=(F/A)/((L-L0)/L0)  ). The result has
"good" agreement with reported one.
But one of my friend work with Abinit. Abinit can calculate elastic constant
in a systematic way.
Dr. Eyvaz Isaev thanks for the link.




On Tue, Sep 21, 2010 at 5:09 PM, Mike Mehl <Michael.Mehl at nrl.navy.mil>wrote:

> We've changed the link slightly.  It's now:
>
> http://cst-www.nrl.navy.mil/users/mehl/papers/cij453.pdf
>
> On 09/21/2010 08:44 AM, Eyvaz Isaev wrote:
> >
> > ------------------------------------------------------------------------
> > *From:* mohsen modaresi <modaresi.mohsen at gmail.com>
>
> > See papers: Mehl et al., PhysRev.B 41, 10311, 1990 and Mehl et al, in
> > Intermetallic Compounds: Principles and Practice, vol.1, Principles,
> > J.H. Wesbrook and R.L. Fleischer, eds, John Wiley and Sons (London,
> > 1995), ch.9 (pp. 195-210).
>
> --
> Michael J. Mehl
> Head, Center for Computational Materials Science
> Naval Research Laboratory Code 6390
> Washington DC
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>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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