[Pw_forum] Young's Modulus

[Mehmet Topsakal]

Dear Eyvaz,

I think you omitted one more thing to mention. Brute-force method also
allows one to know what he is doing.



On Wed, Sep 22, 2010 at 8:14 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

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


-- 

Mehmet Topsakal  (Ph.D. Student)
UNAM-Institute of Materials Science and Nanotechnology.
Bilkent University. 06800 Bilkent, Ankara/Türkiye
Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
UNAM-web  : www.nano.org.tr
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