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Messages - Safy

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1
Support Forum / Re: Partial radial distribution function (RDF)
« on: March 27, 2019, 07:47:23 AM »
Hi, Constanze

My task is to determine the number of carbon atoms around iron and chromium in 1, 2, 3, 4 coordination spheres. And I think that I incorrectly determine the radii of the coordination spheres (2.483; 2873; 4043 и 4745 are the radii that I determined using the modifier coordination analysis, in the screenshot)

Help me correctly determine the radii of the coordination spheres so that I would be sure of the correctness of my further actions

Thank you for your help and patience

2
Support Forum / Re: Partial radial distribution function (RDF)
« on: March 19, 2019, 03:54:14 AM »
Hi, Constanze

Yes, that's right, carbon atoms are interstitial atoms, i.e. they are in the interstices of the lattice bcc

I first had an assumption that I had incorrectly determined the radii of the coordination sphere in the case when there is carbon in the lattice. Do I define them correctly?

Safy

3
Support Forum / Re: Partial radial distribution function (RDF)
« on: March 12, 2019, 10:42:35 AM »
Hello, Constanze!
Thank you, I could do it, but now  I have a problem when calculating the coordination numbers for the Fe86Cr12C2 system. The radii of the coordination spheres are 2.483; 2,873; 4,043 and 4,745 respectively. The program shows that there is no carbon in the second coordination area. But it does not seem to be so. Where do i have a mistake?
I attach a simulation file.

4
Support Forum / Re: Partial radial distribution function (RDF)
« on: February 19, 2019, 12:55:25 PM »
Hi!

Above, you gave a method for calculating coordination numbers for a system consisting of 2 types of atoms. Will this method work if I add 3 types of atoms? Or will there be any changes? Could you help me with this? I want to calculate the average number of type 3 atoms around type 1 and type 2 atoms.

Thanks, Safy

5
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 20, 2018, 08:07:46 PM »
Hi, Constanze

Thank you very much! You really helped me out!

Safy

6
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 17, 2018, 11:38:02 AM »

Hi

I received the number of neighbors for each atom in different coordination areas, thank you for your help.
And I had a question, how can I get the average of the numbers from the last column? You wrote that I can use the python script modifier to calculate averages of that information
This is my first experience with similar programs, I am also a beginner in a python and therefore I have such difficulties. Could you help me with this task?

Thanks a lot for your time

Safy

7
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 15, 2018, 01:39:55 PM »
I think I understand what you're talking about. If I take the total number of neighbors in all shells, then I leave the result as it is, if it is specifically on the second or third shells, then should I deduct the result from the previous one?

respectfully
Safy

8
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 15, 2018, 12:11:30 PM »
Hi!
Thank you for your informative instruction, it told me that I am on the right track.

Before you answered, I used the instructions you wrote earlier.

http://forum.ovito.org/index.php?topic=340.0

Am I right? I received the values of the radius of trimming when calculating the RDF and after that I inserted these values into the script, also changed the types of atoms in the last line

Thank you for your help, it is invaluable to me.



9
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 14, 2018, 05:42:15 AM »
Hello! In general, I have such a problem: I have two types of atoms and I need to determine the number of neighbors for a type 2 atom in 1,2,3,4 coordination spheres, that is, how many atoms of type 1 and type 2 surround a type 2 atom.
  Can I solve this problem in OVITO? And which version is more convenient for this analysis?
I am still taking the first steps in OVITO, so I don’t know much and I am very grateful for your help.

I have a file swap.data

You can show me step by step how to solve this problem so that I can repeat them. Excuse me, these are my first steps in OVITO and I still do not know much about this program.

Thanks,
Safy


10
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 11, 2018, 03:42:56 PM »
Hello,

When calculating the RDF, I received the following:

http://prntscr.com/lgzibw

The description says that I can determine the number of neighbors of each particle which are within a given cutoff radius:

http://prntscr.com/lgziq7

It may be easy, but I find it difficult.

Thanks,
Safy

11
Support Forum / Re: Partial radial distribution function (RDF)
« on: November 09, 2018, 08:18:21 AM »
Hello! Thanks for your reply.
Now I have this question: how can I find the number of atoms in each coordination sphere?

Thanks

12
Support Forum / Re: Partial radial distribution function (RDF)
« on: October 23, 2018, 06:46:22 AM »
Thank you very much, Dr.Alexander Stukowski!
I followed your recommendations and I have successfully get the partial RDF (http://prntscr.com/l99vxl)

I have a question, how can I get a graphical representation of the output result?

13
Support Forum / Partial radial distribution function (RDF)
« on: October 17, 2018, 08:15:49 AM »
Hello! I am  trying to calculate the partial RDF for my systems. I used the instruction on this page:

http://forum.ovito.org/index.php?topic=131.0

As a result, I have the following: http://prntscr.com/l6yltd

I'm sorry, but I just started to learn the program Ovito and maybe I make some mistakes..

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