Author Topic: Dislocation Analysis- tetragonal  (Read 210 times)

bahmanpbamp

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Dislocation Analysis- tetragonal
« on: September 13, 2018, 04:08:40 PM »
Dear Ovitio experts,
 
I need to apply dislocation analysis on TiO2 rutile structure. Please let me know whether I can use Tetragonal or BCC initial structure with some modifications or not.

Yours Sincerely,
Bahman

Alexander Stukowski

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Re: Dislocation Analysis- tetragonal
« Reply #1 on: September 13, 2018, 07:41:03 PM »
Dear Bahman,

Currently, the rutile structure is not directly supported by the dislocation analysis function in OVITO. The main reason for it being that we don't have a good crystal structure structure identification method yet for this lattice type. For the dislocation identification to work, the perfect crystal material surrounding the dislocation cores must be properly identified by means of some algorithm.

What you can try though -if the crystal has a well-defined orientation- is to stretch the crystal along the c-axis to obtain a unit cell that is roughly cubic (you can use the Affine Transformation modifier of OVITO for that). Then select the Ti-atoms and apply the DXA dislocation analysis just to the selected atoms, which will look like a bcc lattice.

-Alex