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farzinfarzin 

How to apply displacement to a set of atoms or cell boundaries via scripting?

Hi all,

I need to apply certain displacement to a set of atoms (either isolated or in a box with PBC) via scripting, for pull-out, tensile of buckling simulations, and calculate force, stress strain, energy, etc.
Is there any way to do this in MS?

Thank you.
Farzin
Jason DeJoannisJason DeJoannis
Hi Farzin,

The Translate function allows you to apply a displacement to a group of objects, as in:
$atoms->Translate(Point(X=>0.5));
shifts the atoms by half angstrom in the X direction.

Also in the Forcite Dynamics task you can apply an external force to a set of atoms. See for instance the parameter ExternalForceSet. 

Best,
Jason
farzinfarzin
Dear Jason,
Thank you for your useful answer, and sorry for late response. I wonder if it is possible to apply the displacement gradually with a specific rate not suddenly, like the quasi-static tensile test.

Thank you
Farin
Jason DeJoannisJason DeJoannis
Hi Farzin,

You can go as slowly as you want. To make it more gradual, you would need to increase the frequency of your interventions (and make them smaller).

I don't know if you are aware of the script:

Examples\Scripting\StressStrain.pl

It would be a good starting point for you. The difference is that it applies a stress and measures resulting strain. If you prefer, you could make it the other way around.

Best,
Jason