iMechanica - Simulation of nanoporous material - Comments

Fe-Zn system

gr.dinesh — Mon, 30 Jun 2008 05:51:11 -0400

hi Kejie Zhao,

I am working with LAMMPS. My work deals with giving shear to the Zn layer (has got HCP structure) which is coated over Fe(has BCC structure). In the interface the crystal structure is very complex. I dont get the potential function for the Fe-Zn interactions and how to define the lattice at the interface?

dinesh

This quality has not been implemented

Kejie Zhao — Wed, 19 Sep 2007 08:30:28 -0400

Hi,

The per_atom stress or energy calculation has not been implemented in Lammps, for some many-body potentials including SW, Tersoff and MEAM. You may have to post-process this quality. You can find some similar discusses in http://sourceforge.net/mailarchive/forum.php?forum_name=lammps-users

In my thought, you may need to add yourself stress_calculation_code in lammps according to Virial's definition to solve this problem. Of cource you can also wait for the new version.

Kejie Zhao

In LAMMPS, some pair

Tongwei Han — Wed, 19 Sep 2007 06:52:52 -0400

In LAMMPS, some pair potentials such as Tersoff and sw do not allow the calculation of per-atom stres. How to solve the problem? I notice only EAM and Morse potential pair
style support this caculation. For example, if I want to study Si or
SiC, is there is any way to output the per-atom stress using LAMMPS. thx.

Tongwei Han

Hi Sandip

Kejie Zhao — Wed, 29 Aug 2007 03:19:12 -0400

Hi Sandip Haldar,

Lammps I think is quite powerful in atomistic modeling. It's an open source software, and you can find its newest version from the URL: http://lammps.sandia.gov/. Besides, the author is very nice, I have got many help from him. I am using ATOMEYE to view atomic configurations, you may download it from http://164.107.79.177/Archive/Graphics/A/. If you have any question on these two softwares, feel free to contact with me.

Kejie

Hi kejie, I am also

Sandip Haldar — Wed, 29 Aug 2007 02:52:10 -0400

Hi kejie,

I am also learning LAMMPS. It will be very helpful
for me to discuss few things with you. How did you visualize the
configerations?

Sandip Haldar