Author Topic: Surface indexing using ovito  (Read 248 times)

Angel

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Surface indexing using ovito
« on: February 19, 2019, 02:39:34 PM »
Hello,

I have been using Ovito for quite some time and I find it extremely useful, for which I thank all the people behind it. I am writing because I am performing some tensile deformation on nanowires in LAMMPS and I notice that there is some reoreintation taking place after yield. I know Ovito can describe the reorientation using the PTM. However, I wonder if it can tell me automatically the crystallographic plane of the surface or of an arbitrary slice.


Also, I have seen papers tackling this problem using other software. For instance the paper publish in Computational Materials Science, 2016, 111, 406 - 415 by Sainath, G. & Choudhary, B. (available in https://doi.org/10.1016/j.commatsci.2015.09.055) from which I am taking the image I am attaching. Is there a way to do this in Ovito?

Thanks for the help,

Angel

Alexander Stukowski

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Re: Surface indexing using ovito
« Reply #1 on: February 21, 2019, 07:34:33 AM »
Hi Angel,

I don't think that Ovito can directly solve your problem. But I am still trying to understand exactly what you would like to do, or what you would like Ovito to do for you.

As you said, the PTM already allows to calculate the local crystal orientations at each atom. If I understand you correctly, you would like to take an input vector in the simulation coordinate system, for example the normal vector of a slicing plane, and transform it to the local lattice coordinate system. Is this the information you are interested in?


-Alex

Angel

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Re: Surface indexing using ovito
« Reply #2 on: February 21, 2019, 02:07:15 PM »
Hi Alex,

Thanks for the quick reply and sorry I was not clear. In simple terms, can Ovito tell me the miller indices of an arbitrary plane or the crystallographic directions in a lattice?

Regards,

Angel

Mehran

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Miller indices of the planes
« Reply #3 on: March 28, 2019, 02:55:45 PM »
Dear all,
I defined a single crystal metal with FCC structure using LAMMPS software. After melting and solidification process of the system, a polycrystalline structure was formed. The lattice orientation of polyhedral template matching modifier shows that each crystallite has a different orientation. My question is that how can I extract the Miller indices of the planes in each crystallite? I appreciate if you help me.
Regards,
Mehran

Constanze Kalcher

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Re: Surface indexing using ovito
« Reply #4 on: March 28, 2019, 07:03:03 PM »
Hello Mehran,

I'm afraid there is no automatized way of doing this with OVITO.

-Constanze