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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100922/55717c3e/attachment.htm
