Thank you for the detailed explaination @SAYPhysics. Under the unit cells list, given that I don't know the lattice structure of my material, what option can I take. Secondly, my material is made up of several earth minerals. How can I identify all the minerals present in my material.
Thank you for your comment, Noël! If the lattice structure of your material is unknown, you can start with an educated guess based on common structures (like cubic, hexagonal) or use automatic indexing tools available in GSAS-II to propose possible unit cells. For identifying multiple minerals, perform a phase identification by comparing your XRD pattern with standard patterns in a database like ICDD. This should help you match peaks to potential minerals and refine the phases present in your sample. Let me know if you need further guidance!
This is a simple treatment and doesn't include processing a parameter file. Thin film will also have similar parameter and background files like the powder data. Thanks
Excellent explanation sir... sir .are the hkl values through Gsas II same as Jcpds cards? Can we use these hkl ( gsas) values to write research publication ..?
Yes, you can indeed use the HKL values from GSAS-II for research publications. However, to find the corresponding JCPDS card number, you can refer to the database, which I have explained in detail in the video. Thank you for your kind words and interest in my tutorial!
My material is unknown, so I have determined the space group with the help of your video. Now if I use Fullprof software to refine the data would it be okay or it will be wrong for publication?
Using FullProf for Rietveld refinement is accepted in research and can yield publication-quality results, especially if you've already determined the correct space group. Just ensure that you refine carefully (e.g., start with background and scale factors) and avoid overfitting. FullProf’s flexibility and thorough output make it a reliable tool for such studies, so your approach should be sound for publication if done rigorously. Thanks
@@SAYPhysics actually I am facing a serious problem. my material is double perovskite type (totally new material) & doesn't have any reference in COD website. but its miller indices and 2 theta, lattice constant match (very close) with another double perovskite. but the jcpds number which is mentioned in the paper is unavailable on COD as well. so, in this case I determined the phase from your video but can't find the cif file on the website! without any refenrence I can't perform the refinement. Could you please suggest what should I do???
When dealing with a new material like a double perovskite without a direct reference CIF, you have a couple of options. First, if the structure closely resembles that of another double perovskite, you can start by using a similar CIF file (even if it's not exact) as a template and then refine the atomic positions and occupancies as needed. Alternatively, you can construct a CIF file from scratch if you have a good sense of the lattice parameters, space group, and atomic positions, perhaps starting with a basic perovskite structure and modifying it to fit your findings. Another option is to use software like VESTA or Materials Studio to build a model based on known similar structures, which you can then import into FullProf or GSAS-II. Refinement may take a bit longer, but with careful adjustments, you can obtain a reliable model. Thanks
Open OriginLab: Launch the OriginLab software on your computer. Import Data: Go to "File" > "Import" > "ASCII..." to open the ASCII Import dialog box. Select Your TXT File: In the ASCII Import dialog, navigate to and select your .txt file that you want to convert. Set Parameters: In the ASCII Import dialog, you can adjust settings like delimiter, header rows, etc., depending on how your .txt file is structured. Make sure the settings match your file's structure. Import Data: After configuring the settings, click the "OK" button to import the data into OriginLab. Save as ASCII: Once the data is imported into OriginLab, you can go to "File" > "Save As" and choose the .ascii format from the available formats. Provide a name for the new .ascii file and save it to your desired location. Thanks
Gracias por la apreciación, querido/a. Puedes escribir tus preguntas en español si el inglés te resulta difícil. Yo las convertiré al inglés para comprender y responder adecuadamente.
Atomic positions can't be determined directly from raw XRD data. However, if it fits 100% with a given phase, then the positions inside the phase CIF file are the positions of the atoms. If multiple phases are present, the atomic positions can be assessed through modeling. Thanks
@@SAYPhysics@SAYPhysics Hi, Not always, there is a slight difference between the atomic positions despite the same space group, structure, and CIF file, why? So there's a method of analysis of the results.
While CIF files provide a starting point for atomic positions, the refinement process is an iterative one that requires careful consideration of various factors, Instrumental Factors, Data Quality and Resolution, Refinement Parameters, Occupancy and Thermal Parameters, and Phase Mixture or Disorder, to achieve the most accurate and reliable results. Thanks
Thank you doctor! I have been following the videos on your UA-cam channel since 2020. And I can say that it has been important in my research. 🙂
Excellent dear. Thanks for the appreciation. I'll be grateful you share these with others as well.
Thank you for the detailed explaination @SAYPhysics. Under the unit cells list, given that I don't know the lattice structure of my material, what option can I take. Secondly, my material is made up of several earth minerals. How can I identify all the minerals present in my material.
Thank you for your comment, Noël!
If the lattice structure of your material is unknown, you can start with an educated guess based on common structures (like cubic, hexagonal) or use automatic indexing tools available in GSAS-II to propose possible unit cells. For identifying multiple minerals, perform a phase identification by comparing your XRD pattern with standard patterns in a database like ICDD. This should help you match peaks to potential minerals and refine the phases present in your sample. Let me know if you need further guidance!
Thank you so much ...... and if we have thin-film sample not powder what we shall choose as a parameter from the beginning?
This is a simple treatment and doesn't include processing a parameter file. Thin film will also have similar parameter and background files like the powder data. Thanks
Thank you so much sir.. it's good for my research paper 😍 How to get this software because I have already downloaded Fullprof software.
Is it a complete process of Rietveld refinement?
In the following video, I've explained how to download and install GSAS-II. Thanks
ua-cam.com/video/ZXhr_QaIT2k/v-deo.html
It's just the basic plotting and refinement. After a couple of more videos, I'll go for the Rietveld refinement tutorial. Thanks
Excellent explanation sir... sir .are the hkl values through Gsas II same as Jcpds cards?
Can we use these hkl ( gsas) values to write research publication ..?
Yes, you can indeed use the HKL values from GSAS-II for research publications. However, to find the corresponding JCPDS card number, you can refer to the database, which I have explained in detail in the video. Thank you for your kind words and interest in my tutorial!
@@SAYPhysics Thank you sir.
Wonderful video, could u please make a complete video of dual phase refinement, including Extract the data and plot in Origin...ASAP
Thanks for the appreciation dear 😊
Sure, I'll make a separate video in this. Thanks for the input.
Intensely waiting Sir... I waisted more than a week.. Please make ASAP..
Thank you very much... Waiting waiting 🤝
@nazirahmad1098 right dear. Noted with thanks
Thank you very much, Sir can i have your wattap number
My material is unknown, so I have determined the space group with the help of your video. Now if I use Fullprof software to refine the data would it be okay or it will be wrong for publication?
Using FullProf for Rietveld refinement is accepted in research and can yield publication-quality results, especially if you've already determined the correct space group. Just ensure that you refine carefully (e.g., start with background and scale factors) and avoid overfitting. FullProf’s flexibility and thorough output make it a reliable tool for such studies, so your approach should be sound for publication if done rigorously. Thanks
@@SAYPhysics
actually I am facing a serious problem. my material is double perovskite type (totally new material) & doesn't have any reference in COD website. but its miller indices and 2 theta, lattice constant match (very close) with another double perovskite. but the jcpds number which is mentioned in the paper is unavailable on COD as well. so, in this case I determined the phase from your video but can't find the cif file on the website! without any refenrence I can't perform the refinement.
Could you please suggest what should I do???
When dealing with a new material like a double perovskite without a direct reference CIF, you have a couple of options. First, if the structure closely resembles that of another double perovskite, you can start by using a similar CIF file (even if it's not exact) as a template and then refine the atomic positions and occupancies as needed. Alternatively, you can construct a CIF file from scratch if you have a good sense of the lattice parameters, space group, and atomic positions, perhaps starting with a basic perovskite structure and modifying it to fit your findings.
Another option is to use software like VESTA or Materials Studio to build a model based on known similar structures, which you can then import into FullProf or GSAS-II. Refinement may take a bit longer, but with careful adjustments, you can obtain a reliable model. Thanks
Thankyou....Its been really helpful.
Thanks for the appreciation dear 😊
Nice video. Comprehensively explained
Thanks for the appreciation dear 😊
how to convert data file like ".txt" to" ASCII" format ?
Open OriginLab: Launch the OriginLab software on your computer.
Import Data: Go to "File" > "Import" > "ASCII..." to open the ASCII Import dialog box.
Select Your TXT File: In the ASCII Import dialog, navigate to and select your .txt file that you want to convert.
Set Parameters: In the ASCII Import dialog, you can adjust settings like delimiter, header rows, etc., depending on how your .txt file is structured. Make sure the settings match your file's structure.
Import Data: After configuring the settings, click the "OK" button to import the data into OriginLab.
Save as ASCII: Once the data is imported into OriginLab, you can go to "File" > "Save As" and choose the .ascii format from the available formats. Provide a name for the new .ascii file and save it to your desired location.
Thanks
@SAYPhysics thank you I really appreciate your help 🙏
You're welcome dear
How to do this for a completely new sample sir which has no reference like JCPDS card, COD?? Plzz suggest
In this tutorial, we're not refining through any phase. Thus, for an unknown sample, the same steps will be followed. Thanks
Thank you
Welcome dear 😊
Excelente video Doctor, me surgen dudas, pero no sé cómo podría comunicarlas, son bastantes.
Thanks for the appreciation dear 😊
Gracias por la apreciación, querido/a. Puedes escribir tus preguntas en español si el inglés te resulta difícil. Yo las convertiré al inglés para comprender y responder adecuadamente.
Hi, how to determine the atomic positions ?
Atomic positions can't be determined directly from raw XRD data. However, if it fits 100% with a given phase, then the positions inside the phase CIF file are the positions of the atoms. If multiple phases are present, the atomic positions can be assessed through modeling. Thanks
@@SAYPhysics@SAYPhysics
Hi, Not always, there is a slight difference between the atomic positions despite the same space group, structure, and CIF file, why? So there's a method of analysis of the results.
While CIF files provide a starting point for atomic positions, the refinement process is an iterative one that requires careful consideration of various factors, Instrumental Factors, Data Quality and Resolution, Refinement Parameters, Occupancy and Thermal Parameters, and Phase Mixture or Disorder, to achieve the most accurate and reliable results. Thanks
@@SAYPhysics
Thanks