I want to calculate atomic strain using Ovito. I have the deformed and pristine crystal structure (both are fcc) and use the pristine one as the reference. But it fails to compute local deformations for all the atoms. Is there anybody can tell me how to get the right results? Thank you in advance.
Hi Hui Zhang,
The error requires you to input a larger initial and final structure before it can be examined for atomic strain (replicate both the structures before the analysis). Currently, the cutoff is larger than or equal to the simulation cell dimensions.
PS: Remember that OVITO will use atom ids to find the atomic strains, so make sure the initial and final structures are mapped correctly.
Regards
Ilaksh
Hi Hui,
The cutoff radius is in Angstrom units and it physcially relates to the number of the nearest neighbors considered for the analysis. Please refer the documentation of OVITO for the exact details.
Regards
Ilaksh
Hi Freinds,
According to the OVITO manual, it seems that the atomic strain modifier cannot be applied for 2 dimensional models. Since it has been mentioned that :"at least three non-coplanar neighbors are required to calculate F for a central particle. "
Please let me know I am right or not.
Best regards,
Bahman
Hi Bahman,
For 2 dimensional materials, you can change the dimensionality to 2D in simulation cell.
Best regards
Ilyar
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