New: Ask your OVITO questions at MATSCI.ORG

The OVITO team now participates in the matsci.org community discussion forum, which is a shared space used by several popular materials science projects for discussion about research codes, data, and materials science in general. Please consider posting new topics in the OVITO section at matsci.org, or use our own support forum below.
Visit matsci.org
Forum Navigation
You need to log in to create posts and topics.

core shell (Ti-TiO2) crystal structure determination

Mohammad Zahidul Khan
Mohammad Zahidul Khan
15 Posts
December 31, 2019, 4:13 am

Dear Sir

I want to calculate the crystal structure after radiation on core-shell (Ti-TiO2). Here core Ti is metal and it is HCP structure which is able to detect by OVITO but TiO2 is tetragonal, so when I use common neighbour analysis, it shows other structures. So before and after radiation, it is not possible to count the radiation effect.

Is there any way that I can observe and count, how much Ti and TiO2 stay intact even after radiation?

It is a charged system and I am using COMB potential.

 

 

#1
Constanze Kalcher
Constanze Kalcher
294 Posts
January 2, 2020, 11:50 am

Dear Mohammad,

currently there is no out-of-the-box crystal structure identification method available in OVITO for tetragonal systems, but you can try to develop your own modifier function using the built-in python scripting interface. http://www.ovito.org/docs/current/particles.modifiers.python_script.php

-Constanze

#2