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Lammps 2

The document discusses differences observed between simulations of dislocations in silver and aluminum. It notes that the distance between partial dislocations is larger in silver than aluminum in the simulations. It also comments that the dissociation length in aluminum is larger than expected, possibly due to small crystal size or short relaxation time. The document provides guidance on differentiating between the materials from diffraction patterns and introduces the idea of adding a Frank loop to generate a stacking fault in the unrelaxed configuration.

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Bruce Lim
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51 views1 page

Lammps 2

The document discusses differences observed between simulations of dislocations in silver and aluminum. It notes that the distance between partial dislocations is larger in silver than aluminum in the simulations. It also comments that the dissociation length in aluminum is larger than expected, possibly due to small crystal size or short relaxation time. The document provides guidance on differentiating between the materials from diffraction patterns and introduces the idea of adding a Frank loop to generate a stacking fault in the unrelaxed configuration.

Uploaded by

Bruce Lim
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
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etol, the parameter you changed is indeed unitless and is equal to Delta_E/Etot,

Delta_E being the energy variation


between two iterations and Etot the total energy of the system. You might want to
decrease slightly this number for your
next dataset.

That being said I checked some of your files, and it seems that the distance
between the partial dislocations is
significantly larger in Ag than in Al. It also seems that your dissociation length
(distance between the partials)
is significantly larger than I expected in Al. I wonder if it is related to the
small size of the crystal (the image
forces from the free surfaces can modify the equilibrium distance between the
partial dislocations) or if it is because
of the very short relaxation time.
Variation of dissociation idstance

You might still be able to differentiate the two materials from the diffraction
pattern.
For the screw dislocation, it doesn't have time to form the constriction node which
is the true equilibrium
configuration but I guess it is not critical as long as we see a clear difference
between Ag and Al (which seems to
be the case).

If you introduce the Frank loop you will already get a stacking fault in the
unrelaxed configuration
(you can choose if its an intrinsic (2 consecutives hcp planes) or extrinsic (1 hcp
/ 1 fcc / 1 hcp) stacking fault).
Just to explain you the difference between the 2: a single partial dislocation
always create an intrinsic stacking fault
when gliding on its slip plane. An extrinsic stacking fault is created when 2
partial dislocation glide on two
consecutives {1 1 1} planes (it's also called a nanotwin).

Then you can relax your crystal, your stacking fault should remain in your crystal
during the relaxation.

Put the (111) reflection, train with >1 reflection.

Test experimental dataset.

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