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calculation of defects in amorphous material (SiO2) ?

Author Topic: calculation of defects in amorphous material (SiO2) ?  (Read 377 times)

Xtof

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calculation of defects in amorphous material (SiO2) ?
« on: September 19, 2019, 01:35:13 PM »
Dear all,

A colleague of mine would like to work on the formation of defects in irradiated SiO2.
Is it possible to use OVITO for amorphous materials?

Many thanks in advance and best regards,
Christophe


Constanze Kalcher

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Re: calculation of defects in amorphous material (SiO2) ?
« Reply #1 on: September 19, 2019, 03:21:47 PM »
Dear Christophe,

I don't know what your colleague wants to study specifically, but there are no reasons why you shouldn't be able to use OVITO for amorphous materials. For metallic glasses e.g., we typically perform Voronoi analyses to analyze the atomic short range order and also look at partial radial distribution functions etc. In principle you could also write a python script modifiers to implement your own custom structural order parameters, or look at bond lengths and bond angle distributions etc.

-Constanze

Xtof

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Re: calculation of defects in amorphous material (SiO2) ?
« Reply #2 on: September 20, 2019, 09:39:42 AM »
Dear Constanze,

Thanks a lot for the tips. I am much more used to bcc crystals such as Fe or W for which I have developed some Python scripts using ovitos interface to identify defects, clusters, their Burgers vector, etc...
I have no experience with amorphous materials and I did not want to raise false expectations.
I will let him know that in principle we can work with OVITO on amorphous materials.

Best regards,
Christophe

Constanze Kalcher

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Re: calculation of defects in amorphous material (SiO2) ?
« Reply #3 on: September 20, 2019, 01:14:29 PM »
Dear Christophe,

those were also just ideas, you will probably have to play around with (a combination of) different modifiers, but since you're comfortable with the scripting interface you are more flexible. Anyways, good luck and if you need help with a specific problem, don't hesitate to get back to us - preferably in our new user forum or through the official mail support. :)

-Constanze