[lammps-users] Dislocation Loops... advice?

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1

Hi everyone-

I'm trying to set up a Frank loop in some bcc iron. Basically, this involves sticking an extra plane of atoms into the crystal... sounds simple, but I'm getting strange results. I'm trying to insert a {1 1 1} plane in, with a rotated coordinate system ((1 -1 0),(1 1 -2),(1 1 1)). I put in the atoms and try to minimize, but everything seems to go crazy, instead of just relaxing around the extra plane like I would expect. If anyone had experience with this, please e-mail me. Thanks,

Erin

2

Hi Erin,

Do you have a picture or some type of visual showing the system going
"crazy"? That would really help.

Jon Zimmerman

3

I would do a dump on timestep 0 and examine the
atoms carefully to make sure you have the model
you intend.

Steve