core shell (Ti-TiO2) crystal structure determination
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.
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
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