Author Topic: Tio2 mechanical analysis  (Read 216 times)

bahmanpbamp

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Tio2 mechanical analysis
« on: July 01, 2019, 06:28:32 PM »
Dear OVITO experts,

I am studying deformation in tio2 nanopartiles(anatase). I am using the "atomic strain fields" and "coordination number" for typical analyzing the deformation mechanism. I am also looking for a method which could show dislocations and or stacking fault as well. However, it seems that DXA is not available for thetragonal materials ! Did I right understood? So any comment is highly appreciated.


Yours Sincerely,
Baham

Alexander Stukowski

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Re: Tio2 mechanical analysis
« Reply #1 on: July 02, 2019, 02:41:29 PM »
Dear Baham,

Yes, Ovito's dislocation analysis function is not working for TiO2 Anatase crystals, mainly because there is no structure identification algorithm (such as CNA or PTM) available that could handle this structure type. Extending the capabilities of Ovito in this direction is an ongoing effort.

-Alex

bahmanpbamp

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Re: Tio2 mechanical analysis
« Reply #2 on: July 03, 2019, 09:24:23 AM »
Dear Alex,
Thank you very much for your response. You mean I cannot EVEN use CNA for this case? Actually, I am observing something defects in the structure that cannot be observed by CNA and I was confused!

Your Sincerely,
Baham

Constanze Kalcher

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Re: Tio2 mechanical analysis
« Reply #3 on: July 03, 2019, 02:51:55 PM »
Dear Bahman,

no that wouldn't make any sense. As described in the manual, the CNA supports only the following structure types:
1 = FCC, face-centered cubic
2 = HCP, hexagonal close-packed
3 = BCC, body-centered cubic
4 = ICO, icosahedral coordination

http://www.ovito.org/manual/particles.modifiers.common_neighbor_analysis.html

-Constanze

bahmanpbamp

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Re: Tio2 mechanical analysis
« Reply #4 on: July 04, 2019, 02:27:41 PM »
Dear Constanze,

Thank you very much for your clarification. At least I can use shear strain  and coordination number analysis for analysis of the structure.

Yours,
Bahman