How to perform Rietveld refinement of doped bulk powder sample using GSAS-2?

More Yogesh Kumar's questions See All

Which is the most efficient etching solution for nickel based alloys?

Which solution reveals the microstructure and features of nickel-based alloys?

02 March 2021 2,221 3 View

Which is the most convenient manufacturing software for Additive Manufacturing?

Which tools can be used to generate machine codes for additive manufacturing?

02 March 2021 7,220 2 View

Which is the best place in the world for the plant biotechnology research?

I am searching for a good place for the Post Doc,

02 March 2021 4,053 3 View

Which SAR dataset to use for generating coherency matrix and performing target decomposition (Description) ?

Working on chandrayaan-2 DFSAR data, there are three datasets available: 1) Slant range image data product: The slant range complex image file. Each pixel is represented by two 4-byte floating...

02 March 2021 8,481 3 View

How does one access the Cranet survey data on HRM practices?

Hello, The Cranet website does not provide any lead to the data obtained from their multinational survey on HRM practices. Any help on accessing the data would be most appreciated. Thank...

01 March 2021 9,536 3 View

Genome-wide gene identification protocol ?

Is there any book chapter/book, webpage or research article available to understand genome-wide gene identification?

28 February 2021 8,095 1 View

Can the problems of overfitting be solved without cross validation?

For an overfit data set the cross validation error will be much bigger than the training error. Is it true or false?

23 February 2021 3,616 2 View

Research Gate Does it help researches to publicize their scientific work ?

In my opinion, the RG site is useful in solving scientific problems and shows the researcher's ability. Besides, the separation of the H-index from the self-citations and the overall index is an...

22 February 2021 3,894 6 View

How to extract water soluble amino compound from after aqueous work up?

4-Dimethyl amino pyridine is used in reaction.Product formed contains amino group along with amide & is highly water soluble. To remove 4-DMAP aqueous work up done. Please give solution. Thanks.

21 February 2021 1,883 1 View

How to Study a proton NMR of Graphene prepared by Electrochemical Exfoliation technique?

I performed a Proton NMR of graphene powder prepared by electrochemical exfoliation technique. It shows some peaks. But I can't understand it.

21 February 2021 8,947 3 View

What is the status of bread making and more bakery foods with the use of insect flour/powder?

Insects have been consumed by human diet since prehistoric times. At present, the idea of looking at insects as food has been getting traction worldwide, also in response to increasing food...

03 March 2021 6,223 5 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Can we block unwanted images during the x-ray prediction?

i am try to classify the x-ray images. During classification , can i block unwanted images (except x-ray image).

03 March 2021 7,100 1 View

How to grow E.coli on the low salt LB agar plate with 50 or 100ug/ml of Blasticidin?

Hello, I would like to ask how to grow E.coli which resists 50 or 100ug/ml of Blasticidin. I have tried many methods by using low salt Luria-Bertain(LB) agar plate. However, no colonies grow. Let...

01 March 2021 2,027 2 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

In an eye with Tyndall, does each dot correspond to an individual cell?

When you observe the presence of Tyndall in an inflamed eye: Does each of the small floating dots correspond to an individual cell or to an aggregate of cells? Does a conventional slit lamp have...

27 February 2021 6,326 2 View

How to calculate the crystallinity of cellulose film?

27 February 2021 2,753 4 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

26 February 2021 8,480 3 View

Can anyone share his experience regards Smoothing in origin?

I am working on TiO2 composite material and the results of XRD have a lot of small/junk peaks and while I apply a smooth filter in Origin then the other characteristics peaks disappear so anyone...

26 February 2021 8,183 3 View

How to replicate the well conditions of a crystal hit with 20%(w/v) isopropanol?

I had a crystal hit in a well with 0.1M HEPEs pH 7.5, 10%(w/v) PEG 4000, and 20%(w/v) isopropanol. Why is isopropanol in w/v here if it's just solvent? How do I recreate this well condition?

25 February 2021 9,761 1 View

Gustavo Henrique de Magalhães Gomes

Dear Yogesh Kumar

I used GSAS-EXPGUI and GSAS-II to perform Rietveld refinements. I advise you to use the GSAS-EXPGUI software, it is more open to change parameters, and you are free to try to correlate them to see where the error is.

I performed Nb-doped-TiO2 refinement in the past. I used a standard CIF file from TiO2 and inserted the Nb5+ atom in the same position as Ti4+ atoms. Then I refined occupancy and position (In the TiO2 case, Ti4+ is in a special position in the crystalline structure, so no changes are made).

What do you mean by "symmetry is lost"?

Also, the GSAS-EXPGUI has a manual on their website.

Kind regards,

Gustavo.

Ana Laura Larralde

GSAS-EXPGUI is no longer supported. If you want to learn how to use GSAS-II, you should start by checking out the tutorials web-page: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/help/Tutorials.html

Yogesh Kumar

Dear Gustavo , Gustavo Henrique de Magalhães Gomes

Thanks for your reply. I feel this will be helpful for me. I will try to fit with this method.

"Loosing symmetry" means: When I use CIF file of doped powder directly (for ex: using vesta or other method), while Rietveld refinement, It refines all three angles and three sides although some angle may be fixed as in tetragonal or cubic case.

Is there any way to choose which parameter to refine while refining "unit cell"? As per my knowledge, when I refine unit cell it refines all the parameters.

Dear Ana Laura Larralde ,

Thanks for the reply.

I have tried few examples from there and they are very useful. I could not find any video expalining the Rietveld refinement of doped powder. As I am new to Rietveld refined, I am stuck here.

Do you have any video tutorial or link for Rietveld refinement of doped powder?