Rietveld refinement of x-ray diffraction data using gsas-2

In this tutorial, you will learn Rietveld's refinement of X-ray diffraction (XRD) data using GSAS-II software. Initially, import the XRD data into the GSAS-II software. Then import the instrument parameter file, followed by the know structural cif file. Define the background and then run the refinement. GSAS-II will calculate a new XRD pattern based on the structural model and compare it to the observed data. The refinement process will adjust the structural model to minimize the difference between the calculated and observed patterns. Once the refinement is complete, GSAS-II will generate a report including refined structural parameters and other information.
CIF File download
• How to download a CIF ...
#xrd #gsas #Rietveldrefinment #materialscience #research #xraydiffraction #cif #crystallography
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Contact: [e-mail]

[@PhDzzz66]

How to perform multiphase Rietveld refinement of XRD using GSAS-2 - step-by-step tutorial kzbin.info/www/bejne/n6WyYZ6VaqxkhJI

[@PhDzzz66]

Plotting XRD Data with OriginLab: A Step-by-Step Guide kzbin.info/www/bejne/qJObi6N-orlkgpo

[@AmitKumar-i6j2p]

could you please make one video on le bail also?

[@MehmetYlmaz-hb2jf]

I am a beginner in Ritveld analysis. I have watched your videos many times, but I could not apply it to the data I have. All my parameters are quite high. I also followed your applications to reduce the parameters, but I could not reduce the X2 value below 535. What should I do? Can you help me? Thank you

[@PhDzzz66]

First step, make sure your using correct phase parameters. To check this, please simulate the xrd data using Vesta software and compare it with experimental data. Make sure you use the same wavelength. If the phase parameters are close to the experimental xrd data then 2theta and peak intensity should match for all the peaks. You can watch this video: Download CIF file from COD and generate XRD data using VESTA kzbin.info/www/bejne/jn-4kGSibryMqKM Let me know how it goes.

[@neoz3rxes387]

Hello, this tutorial was of great help, i am trying to perform refinement on a nanocomposite and a tutorial for multiphase refinement would help a lot.

[@PhDzzz66]

Glad that you liked it. I have received multiple request on the same topic and will be able to upload video in next month. Don’t forget to like and share with your friends.

[@neoz3rxes387]

Hello again, I have been eagerly waiting for your tutorial, any possible update on multiphase refinement?

[@PhDzzz66]

please go through this video: kzbin.info/www/bejne/n6WyYZ6VaqxkhJI

[@mehranalam1274]

Hello sir how to calculate crystalline and amorphous percentage here ?

[@PhDzzz66]

Not sure on that!

[@shailzasaini111]

Hi, Thank you for the video. I am a new starter. I do not get how you perform instrument calibration with well known standard. Could you please tell me the steps?

[@PhDzzz66]

Thank you for your comment. In my case, the instrument calibration is done by measuring XRD of standard LaB6 sample. This is very common practice. You can ask further details to the XRD instrument operator. Hope it may have help you.

[@shailzasaini111]

@@PhDzzz66 Yes, LaB6 is the standard one. Can we use any other material like La2O3 also ? Or is it necessary that it should be LaB6

[@shailzasaini111]

@@PhDzzz66 Also, if we don't use calibration data and prefer the one that is available in GSAS, it will effect our results majorly or just a minor error would be there?

[@PhDzzz66]

@@shailzasaini111 Yes, La2O3 is also fine.

[@PhDzzz66]

@@shailzasaini111 It wont affect much as long as size of grain is not too small ~ 10 nm or so. If its bulk sample, then please use the available parameter in GSAS II. In this case, instead of refining micro strain you can refine U V W instrument parameters.

[@shanmuga-v5z]

hii. i completed the refinement. i couldnt find esds value in the .lst file. may you help me?

[@chandasekharyellatur2848]

Hi sir Please explain how to get the PRM file , where it available?

[@PhDzzz66]

Watch this video (around 11 min on the time line) kzbin.info/www/bejne/kHXCp6l-bLKpqq8feature=shared

[@shubhamkumar-lc9fu]

Where i can find the error bar in lattice parameter in out file created?

[@PhDzzz66]

Hi, it’s in the file along with the fitted values of lattice constant

[@saribelvilaplana115]

Hello, do you know if it is possible to refine de cell parameter or the angle, separately, in the monoclinic phase. If not it is possible to put a retricción over the angle?

[@PhDzzz66]

Hi, thank you for your comment. I haven’t done that before but it should be doable. You can try to import the phase details of mono clinic phase and see if such options open up or not. Late me know if it works for you. Please do like and share to support this channel!

[@shahfahad1854]

thank you, i have no instrument parameter file, So what should I do

[@PhDzzz66]

I have another video, please take a look at it!

[@tanveeralop2163]

Hello Sir, if the compound contains double structure such as both hexagonal and cubic structure then how to perform refinement with GSAS II? Thanks in advance.

[@PhDzzz66]

For composites, you will have to import different cif files and then perform the refinement. In this case you will have to refine the phase factor. I will upload a video on refining composites in coming few days.

[@tanveeralop2163]

@@PhDzzz66 Thank you Sir for your reply. I am eagerly waiting for this video.

[@PhDzzz66]

Multiphase: kzbin.info/www/bejne/n6WyYZ6VaqxkhJI

[@PhDzzz66]

kzbin.info/www/bejne/n6WyYZ6VaqxkhJI

[@tanveeralop2163]

@@PhDzzz66 Thank you Sir

[@thesmartway5851]

Can the PXRD Data come from any other source like copper or restrictly from synchrotron source...

[@PhDzzz66]

Laboratory powder diffraction requires an X-ray source that is essentially monochromatic and so the Kβ line in the X-ray spectrum needs to be removed. Metal foil filters are one way of achieving this. The typical metals used to filter X-rays produced by a sealed X-ray tube, are Ni, Fe, Mn, V, or Zr. Filters preferentially reduce the intensity of the Kβ line in the X-ray spectrum compared to Kα as explained below. Note that absorption filters cannot be used to remove the unwanted Kα2 component from Kα radiation.

[@vikas312yadav]

how strip kalpha 2 by Gsas 2

[@PhDzzz66]

Hi, there is no need to strip ka2. The k-alpha2 will be handled automatically if you configure the software correctly (I ratio of I2/I1). I don't have any XRD data to demonstrate it. Please share the XRD data file so I can record a tutorial.

[@AjayVerma-gw8zj]

Hello Sir, Can you please help me for the synchrotron XRD data refinement?

[@PhDzzz66]

Hi, thank you for your message. The steps shown in this video should be sufficient to learn the refinement of synchrotron XRD. If you have any specific questions please let me know. Thank you!

[@shahfahad1854]

Background curve fluctuation is acceptable if Rwp is less than 10.

[@PhDzzz66]

Background curves follows the polynomial and can fit easily.

[@shahfahad1854]

@@PhDzzz66 thanks for your kind reply

[@themusicaltraveller3085]

Hello, can you please add the steps for dual refinement?

[@PhDzzz66]

Hi thank you for your comment. Do you mean refinement of composite material with more than one phase? If so, I will try to find some free time to upload it.

[@themusicaltraveller3085]

@@PhDzzz66 yes exactly

[@themusicaltraveller3085]

@@PhDzzz66 thank you so much

[@PhDzzz66]

Here you go : kzbin.info/www/bejne/n6WyYZ6VaqxkhJI

[@shanmugapriyaig8521]

Hello anna, O2 atom z value is -ve. Is it okay?

[@PhDzzz66]

In some cases yes, but you must cross check it with the published papers. Please share, like and subscribe. Thank you!

[@gaganam1790]

how can i get instrument parameter file ?

[@PhDzzz66]

From XRD instrument operator.

[@bibilybaby9785]

​@@PhDzzz66can we download it?

[@PhDzzz66]

@@bibilybaby9785 NO, please ask the operator or perform refinement using in-build instrument parameters in the GSAS-2 software. I will upload a video on it soon.

[@PhDzzz66]

kzbin.info/www/bejne/kHXCp6l-bLKpqq8

[@avinashmanoharan9007]

Hello sir, can you please let me know the difference between secondary phase, dual phase, multi phase and impurity phase ? Is there separate refinement procedures for the above mentioned phenomenons ? In case I am preparing BaSnO3, and after preparing the compound and performing XRD. In JCPDS, if I get peaks for both BaSnO3 and Ba2SnO4, which refinement technique do I need to follow ? And in case if I dope a material, the dopant peak is clearly visible means, which technique do we need to follow ?

[@PhDzzz66]

Hi, thank you for the comment. In your case you will have to use multiple phases during the refinement in the GSAS 2 software. Soon, I will upload a new video to answer your question.

[@avinashmanoharan9007]

@@PhDzzz66 Hi, is the instrument parameter same for all materials ? How to get it ?

[@PhDzzz66]

Hi, yes, the instrument parameters should be the same for the XRD of a measured sample. You should contact the XRD operator for the instrument file.

[@PhDzzz66]

kzbin.info/www/bejne/kHXCp6l-bLKpqq8

[@PhDzzz66]

for multiphase: kzbin.info/www/bejne/n6WyYZ6VaqxkhJI

[@gvishnumurthy1704]

Can you refine my data sir

[@PhDzzz66]

Hi, thank you for reaching out. I suggest you to follow the steps given in this short tutorial and if you face any difficulty then I can help you on that. Good luck!

[@letmegraduate66]

Hello, I have watched your video and it has been very helpful to me. I would like to know how to refine the data of doped Fe like NiAl17Fe03O4 using GASA

[@PhDzzz66]

If you know the phase details then just follow the steps…if you have any trouble then drop me an email

[@letmegraduate66]

@@PhDzzz66 what is ...