LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Example of elasticity
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Example of elasticity


From: "Nigel" <nigel@parklot.co.uk>
Date: Mon, 5 Sep 2011 20:47:30 +0100

The ‘simple’ answer is given in wiki.
 
But there is a big danger measuring elastic constants at finite temperature. Due to thermal fluctuations you have to allow statistical variations and take account of them. Aiden’s method is clever in dealing with this, but I suggest you read a good MD book to understand what you are trying to achieve. These two are a start.
 
J.M. Haile. Molecular Dynamics Simulation. Wiley, 1997
D.C. Rapaport. The Art of Molecular Dynamics Simulation. Cambridge University
Press, second edition, 2004.
 
Nigel
 
Sent: Friday, September 02, 2011 11:24 AM
Subject: [lammps-users] Example of elasticity
 
Dear all,

First of all I have to apologise for repeating the topic of my post, but I am new with this posting system and I do not know how to reply to one thread.

Now my doubt:

I am trying to obtain the elasticity and rigidity tensors and looking to the example included on the LAMMPS package I do not know why stress/strain is used to obtain the Cs. I have been looking for some reference on the Internet to understand this better but I was not successful. I would appreciate if someone could send me some article's reference where I can read more about this.

I used the source with some modifications for Cu at 300K with EAM and MEAM potentials and the results were the predicted ones by bibliography.

Thank you in advance for your time.

Aitor


------------------------------------------------------------------------------
Special Offer -- Download ArcSight Logger for FREE!
Finally, a world-class log management solution at an even better
price-free! And you'll get a free "Love Thy Logs" t-shirt when you
download Logger. Secure your free ArcSight Logger TODAY!
http://p.sf.net/sfu/arcsisghtdev2dev


_______________________________________________
lammps-users mailing list
lammps-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users