Author Topic: Calculate slip vector  (Read 149 times)

hclwwb

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Calculate slip vector
« on: March 19, 2019, 08:35:57 PM »
Dear OVITO team and users,

I would like to use OVITO for calculating the slip vector. I'm not sure whether a function of calculating the distances between the selected atom and its nearest neighbors.
Because "Atomic Strain" can calculate the atomic deformation gradient tensor F, F should be calculated from the distances between the selected atom and its nearest neighbors.

By using the attached equation, the slip vector can be calculated.

I'm wondering whether the python script could calculate the slip vector by using some existed functions.

Best Regards,
Wenbo

Constanze Kalcher

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Re: Calculate slip vector
« Reply #1 on: March 25, 2019, 11:43:58 AM »
Dear Wenbo,

yes it should be possible to calculate that with a small batch script, see
http://www.ovito.org/manual_testing/python/
for more details.

The Calculate Displacements modifier can be used to calculate the displacement of an atom with respect to its position in a reference configuration.
What is more helpful in your case is probably the Nearest Neighbor Finder function, which returns the distance vectors between each atom and its N nearest neighbors.

Let me know if you have further questions.

-Constanze