Hi, thanks for the video. I have a little question. Why you put those values of x, y and z? where did you get it? I have a ceria doped compounds and I would like to Ritveld to then
why are the values x y z for the elements Zr Sc and Yb 0.75 0.25 and 0.25 respectively? And why are the oxygen ones 0.25 0.25 and 0.05? My material is a A'A''B'B''O3 perovskite type (typically cubic centred phase structure, Pm-3m space group), what should be the values and why?
The (x y z) values of different elements of a compound are their fractional coordinates in its unit cell structure. If you probe into the unit cell structure of ZrO2, you will know the positions/ coordinates of each elements. Hope it helps! Good luck!
Well, if you have a CIF file you can simply add it via the 'insert' dialog and don't need to define it manually. And if you seriously don't know what it is you should first have a look at crystal structure theory before you start refining one ;-)
@@O815Horst I was trying to do so but whenever I am running the "Start Rietveld Refinement", its showing a message of "Space group not available or invalid". Please guide me.
@@electroceramicslab7223 Excuse me; From the database of Highscore,I verified the fractional coordinates x,y,z for selected phase in the video (Zr0.84Sc0.16O1.92). The values for Zr and Sc are right, but for O I got 0.25-0.25-0.028. Can we start with approximations of these values or they must be exact? Further, what about the chosen values for Yb?? I really would like to understand this. Thanks for your advice!
When you refine occupancy, the final values do not add up to 1 for the metal position, while the oxygen stays at 1 even after refinement. To me that seems to violate stoichiometry and charge neutrality. I am having the same problem. I am using Fe2+ and Fe3+ and O2- ions and checked off ignore ox. state option, I need to map the cation distribution. Is there a way to make sure the refinement follows stoichiometry?
The video with FullProf was very helpful, thank you. It would be much nicer if you would consider re-doing this tutorial as well albeit with a voice-over. Thanks in advance!
Hi taem Electrocramics, good work. Do we have to refine every peak or just the major peak, which one is recommended? 2nd, I want to check the occupancy of dopants in host's different slabs. ho can i do that?
You can refine the occupancy of oxygen. In literature, there are reports of estimating the oxygen occupancy using Reitveld Refinement. Please refer the literature. In addition, the X'Pert Highscore software is not free. It comes with the XRD equipment.
Actually, If X-rays source is synchroton X-rays or neutron diffraction data than it is appropriate to go for it otherwise reports are there, how much they are correct I am not sure, Lighter atoms cannot scatter X-rays properly up to atomic no.10, so they wont be refined any expert can give advice or suggestion. I am having expert highscore without instrument also but it will work only for 32 bit system I need it for 64 bit system Thank you for discussion
a very clean job), thank you...... i want to ask you about the method of fitting used in HighScore , is it a Kernel fitting (implemented in the software)???
sir, how did you know by selecting several atomic coordinates can made up the peak same as reference. i mean is there any book or article that can help?
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Great work! Keep doing more videos! Please add subtitle or voice to the next tutorials. Thanks for uploading
Hi, thanks for the video. I have a little question. Why you put those values of x, y and z? where did you get it? I have a ceria doped compounds and I would like to Ritveld to then
where i can find the value of x y z of the elements? thank you
please provide the same video with voice supported or subtitles to understand the process. it is a sincere request for the contributors of the video
We will surely try to bring another video with voice. Stick to the channel.
Thanks for the feedbackt!
It is sure good tutorial but too depressive to watch long. Could you please update with a voice, you know you can add sound after finishing video.
Kindly share if anyone has the download link
can you tell me how could solve thhis problem with atomatic rietveld refinement "no valid atom positions available"?
why are the values x y z for the elements Zr Sc and Yb 0.75 0.25 and 0.25 respectively?
And why are the oxygen ones 0.25 0.25 and 0.05?
My material is a A'A''B'B''O3 perovskite type (typically cubic centred phase structure, Pm-3m space group), what should be the values and why?
The (x y z) values of different elements of a compound are their fractional coordinates in its unit cell structure. If you probe into the unit cell structure of ZrO2, you will know the positions/ coordinates of each elements. Hope it helps! Good luck!
you can see in the CIF file, with the vesta program.
Well, if you have a CIF file you can simply add it via the 'insert' dialog and don't need to define it manually.
And if you seriously don't know what it is you should first have a look at crystal structure theory before you start refining one ;-)
@@O815Horst I was trying to do so but whenever I am running the "Start Rietveld Refinement", its showing a message of "Space group not available or invalid". Please guide me.
@@electroceramicslab7223 Excuse me; From the database of Highscore,I verified the fractional coordinates x,y,z for selected phase in the video (Zr0.84Sc0.16O1.92). The values for Zr and Sc are right, but for O I got 0.25-0.25-0.028. Can we start with approximations of these values or they must be exact? Further, what about the chosen values for Yb?? I really would like to understand this.
Thanks for your advice!
When you refine occupancy, the final values do not add up to 1 for the metal position, while the oxygen stays at 1 even after refinement. To me that seems to violate stoichiometry and charge neutrality. I am having the same problem. I am using Fe2+ and Fe3+ and O2- ions and checked off ignore ox. state option, I need to map the cation distribution. Is there a way to make sure the refinement follows stoichiometry?
Sir ,plzz suggest what ,I will have to do for refinement,and it is showing like this
Nice work! When possible, please insert another example...
We will bring another video with voice over. Stay tuned!
The video with FullProf was very helpful, thank you. It would be much nicer if you would consider re-doing this tutorial as well albeit with a voice-over. Thanks in advance!
Here is the link:ua-cam.com/video/u9AAASwH454/v-deo.html
Hello sir , good evening
Sir,when I click on the reitveld refinement tab it shows no valid atom position available
Hello@alpha Physics Academiy by kavita yadav, you need first to set the position of every atom before reitveld refinement
How long will it take to index??
This is really helpful, thank you!
i want to ask why i couldn't convert my pattern list to phase?
thanks
Please select the phase and drag and drop over to the phase side. That's it.
i have the same problem, have you find a solution ?
Hi taem Electrocramics,
good work.
Do we have to refine every peak or just the major peak, which one is recommended?
2nd, I want to check the occupancy of dopants in host's different slabs. ho can i do that?
i have XRD data file saved in "ESG format" how can i open esg file in xpert high score
GOOD WORK, I think we cannot refined occupancy of oxygen atom as it is lighter element
CAN WE EXPERT HIGH SCORE FREE
You can refine the occupancy of oxygen. In literature, there are reports of estimating the oxygen occupancy using Reitveld Refinement. Please refer the literature. In addition, the X'Pert Highscore software is not free. It comes with the XRD equipment.
Actually, If X-rays source is synchroton X-rays or neutron diffraction data than it is appropriate to go for it otherwise reports are there, how much they are correct I am not sure, Lighter atoms cannot scatter X-rays properly up to atomic no.10, so they wont be refined any expert can give advice or suggestion.
I am having expert highscore without instrument also but it will work only for 32 bit system I need it for 64 bit system
Thank you for discussion
Yeah, you are right.
a very clean job), thank you...... i want to ask you about the method of fitting used in HighScore , is it a Kernel fitting (implemented in the software)???
salam
It works great if audio is there. Please add audio if possible.
Please sir send the download link of expert high score plus software
sir, how did you know by selecting several atomic coordinates can made up the peak same as reference. i mean is there any book or article that can help?
you have to have an idea about the phase that would have stabilized in the material! according to the phase you can specify various atomic coordinates
Can you send this software to me??
please could you share the Xpert high score software and database files, please ^^
No sound??
PLEASE ADD AUDIO YOU ARE SHOWING GREAT IF AUDIO IS PRESENT IT IS EXTRAORDINARY
Que videozinho s2m vergonh1! Cade o audio?? Você é mudo??
cade a merda do áudio????