[Pw_forum] Young's Modulus

[Eyvaz Isaev]

Hi,

Yes, you are right about Abinit for elastic constants calculations. The main 
question is which method (Abinit or via total energy) is easier 

and less time-consuming. 

Bests,

Eyvaz.-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: mohsen modaresi <modaresi.mohsen at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wed, September 22, 2010 5:45:14 PM
Subject: Re: [Pw_forum] Young's Modulus

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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>Pw_forum mailing list
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-- 

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



      
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