Dear Colleagues, I humbly request for an urgent support. I have many ZTA compositions added with different oxides. However, when I insert them into Highscore X'Pert software, it is obvious that there many shifting of (2 Theta) angles for many of XRD pattern. To make a correct comparison between them, I need to displace these XRD patterns belong to the shifted 2 theta angles to their correct locations. I will be grateful to let me know how to perform this task in Highscore X'Pert? what tab, function or steps I should use to start the correction? Thank you in advance. Zhwan
Hi Zhwan,
What Jose is supposing will work if the shift is linear in 2Theta, like a zero shift of the instrument, which is not very likely to be that big. If the shift is caused however by sample displacement (or it is about different (cubic) lattice parameters ?) you can use the function Treatment => Corrections => Correct Displacement.
Better, however, would be to fit a (structural) model to your data and fit lattice parameters as well as the sample displacement.
best regards,
Thomas
I guess you want to perform a zero correction. Actually I do not use XPert software but if you can export your diffraction data in a two column format (2theta, intensity) than you can easily correct 2theta through say excel...
Dear Zhwan,
why do you want to shift your 2theta? Meaning, why do you expect the exact same positions for your peaks? You speak of "many different compositions" and "different oxides" so I would expect each product should have a different unit cell, which should be fitted and refined from your experimental data. I see no reason in the universe why one should ever manually shift the 2theta values.
The zero shift or zero correction should not be there (i.e. calibrated out by the instrument), if any, it should be very small (
Dear @ José Marcial
Thank you for your advise. I followed your instructions, I can find the difference between Figure 1 and 2 (before using Scan list) and Figure 3 (after using scan list, shift 2 theta). I am very grateful and this was useful for me.
However, I have another problem, Kindly, refer to the following question:
https://www.researchgate.net/post/I_use_Xpert_highscore_for_Rietveld_Analysis_however_I_had_problems_below
Thank you very much @ José Marcial for your cooperation
Thank you very much Thomas Degen I am thankful for your kind explanation. However, i have faced another challenge as explained in the following question:
https://www.researchgate.net/post/I_use_Xpert_highscore_for_Rietveld_Analysis_however_I_had_problems_below
Thank you Natale Perchiazzi i have solved the problem. Kindly, find my solution in the below, compare figure 1, 2 with figure 3
Dear Arianna E. Lanza Thank you for your valuable comment. I need to compare between various patterns with caused to form from the addition of same oxide (lanthana) but with different amount.
Therefore, there shouldn't be too much difference in their 2 theta. That is why I need to compare between them to evaluate the effect of Lanthana addition on the phase formation and possible lattice changes.
Kindly, find the attached file.
Thank you again.
Dear Zhwan Sktani
I understand what you want to do. But indeed "the effect of Lanthana addition on the phase formation and possible lattice changes" will show up as changes in the peak positions. If you manually shift the 2theta values you are altering your data which means (i) lose any information on lattice changes; (ii) not good scientific practice.
Dear Arianna E. Lanza I am very thankful for your valuable advise. I am not aware about second point. However, I believe some 2 theta positions happened due to instrumental errors or (other practical reasons) due to their large shift which a small amount of Lanthana could not make that obvious change. Do you still think that the correction of 2 theta positions affect the quality of data?
Thank you for your kind guidance.
Dear Zhwan, you are welcome.
Yes I still think so. A large shift is either your sample telling you something unexpected (--> find it out) or a very big mistake in the measurement (--> redo the measurement).
If there is an instrumental or accidental error it should be very small (I'd say less than 0.2°) otherwise your data can't be reliable. You could easily verify this by measuring the same sample again.
Thank you very much dear Dr Arianna E. Lanza ,, I am grateful for these valuable advises. It is highly appreciated. I will follow them.
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