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XRD Analysis - Science method

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I have an XRD pattern of valleriite. This mineral consist of brucite (P-3m1) and nukundamite (R-3m) layers. The layers are not "fit" perfectly, so the pattern repeats after ~21 brucite unit cells or 17 nukundamite unit cells in layer ("a" lattice constant). I have constructed this structure in VESTA combining 2 different phases. But the supercell seems too big for a direct Rietveld refinement in TOPAS.
I can refine my XRD using brucite-like and nukundamite-like phases separately, but reflections (0 0 l) are less intensive than it should be.
Are there any possibility to take into account the (0 0 l) reflections in TOPAS or refine less complicated and big hybrid structure with shift between brucite and nukundamite layers? Or is there any software what can refine this kind of structures?
Thank you for your answers.
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Hi Denis,
maybe look into FAULTS (part of the FullProf Suite). You can use it to simulate and refine layered structures with disordered layer sequence. You will need to define the different layers occurring in your material, the transition vectors from each layer to every other layer and the corresponding probabilities for each transition vector.
You will need to come up with a clever way to define the layers and transition vectors, but I think FAULTS should work here.
Cheers,
Jan
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It would be better if anyone can share the software here.
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Get your data analyzed using this website:
The service is not free but it's very affordable and definitely worth it.
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Mesoporous silica  was loaded with o-cresolpthalein indicator in a single step using CTAB and TEOS, Can somebody help me with its xrd analysis how do i interpret it? i did it at 2-90 degree and its showing a peak at 2 degree what does that show? shape or its elemental analysis? 
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Get your results analyzed using this website:
The service is not free but it's very affordable.
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I have done the Single crystal XRD analysis from which i got cif file. but i need morphology structure for my compound from WINXMORP software. so kindly explain how to use and get the structure. 
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Get your results analyzed using this website!
Check out this website:
The service is not free but it's very affordable and definitely worth it.
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Trying to get an ASTM standard for reinforced plastic tests but can't find it in any ASTM book. Is there no standard yet?
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Dear Achukwu,
I have mentioned all the ASTM standard about XRD analysis.
  1. E0915-96R02 Test Method for Verifying the Alignment of X-Ray Diffraction Instrumentation for Residual Stress Measurement.
  2. E1426-98R03 Test Method for Determining the Effective Elastic Parameter for X-Ray Diffraction Measurements of Residual Stress
  3. D5187-91R02 Test Method for Determination of Crystallite Size (L of Calcined Petroleum Coke by X-Ray Diffraction
  4. D3906-03 Test Method for Determination of Relative X-ray Diffraction Intensities of Faujasite-Type Zeolite-Containing Materials
  5. D5357-03 Test Method for Determination of Relative Crystallinity of Zeolite Sodium A by X-ray Diffraction
  6. D5758-01 Test Method for Determination of Relative Crystallinity of Zeolite ZSM-5 by X-Ray Diffraction
  7. D5380-93R03 Test Method for Identification of Crystalline Pigments and Extenders in Paint by X-Ray Diffraction Analysis
  8. D3720-90R05 Test Method for Ratio of Anatase to Rutile in Titanium Dioxide Pigments by X-Ray Diffraction
  9. D0934-80R03 Practices for Identification of Crystalline Compounds in Water-Formed Deposits By X-Ray Diffraction
  10. D0934-80R03 Practices for Identification of Crystalline Compounds in Water-Formed Deposits By X-Ray Diffraction
  11. F2024-00 Practice for X-ray Diffraction Determination of Phase Content of Plasma-Sprayed Hydroxyapatite Coatings
  12. UOP905-91 Platinum Agglomeration by X-Ray Diffraction
  13. E43-49 (1955) Recommended Practice for Identification of Crystaline Materials by the Hanawalt X-Ray Diffraction Method (Withdrawn 1962)
  14. F35-68(1988) Practice for Identification of Minute Crystalline Particle Contaminants by X-Ray Diffraction (Withdrawn 1994)
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Which software should I use to analyse xrd data?
How to know that my analysis is correct?
Can I do it through origin software itself?
How to download origin?
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Hello,
From my experience, the XRD instrument usually comes with the software programs needed to analyze the data. For example, ours is a Bruker XRD that comes with “DIFFRAC” software to analyze the data. Our university has a license to this software which is how university users are able to access it. The software should allow you to find spectra library matches to identify your material and the degree to which your material matches the spectral fingerprint of another. After using the software tools, I typically verify the analysis by comparing across additional literature resources.
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Hi, I have tried quite a few databases on crystallography but I cannot find the CIF file for Li(Ni0.7Co0.15Mn0.15)O2.Does anyone knows where can i find this kind of file?
The list of places where I have searched is as follows:
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Complementing the Dalibor Matýsek answer, you can also try the ICSD database if you have access. The ICSD #36755 is very close to what you are looking for.
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I found maximum publications related to the electron distribution are done by the maximum-entropy method (MEM) through Rietan-FP software. But the Rietveld refinement using FullProf is also able to do the electron density mapping through GFourier technique.
Hence, I would like to know, if someone calculates electron density mapping from GFourier (FullProf.), then will it be acceptable for publication in a good journal? If so, please share some published articles related to the electron density mapping from GFourier/FullProf for references.
Hope you will share your valuable thoughts & discussion. Thank you all in advance.
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Obviously, Yes ! the EDM obtained by using FullProf suite software are acceptable for the publication. You can also follow my article.
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Dear researchers
I need PDF4/ICDD database file of X'pert Highscore software for XRD analysis of organic materials such as cellulose, cellulose nanofiber (CNF) and cellulose nanocrystal (CNC). I will be deeply thankful if anyone could help me as soon as possible.
Regards
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Is there any one have icdd database pls?
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Dear researchers:
Through my read some of the papers, I find that the welding efficiency may reach 100%, so the separation of the metal occurs away from the welding area (during the tensile test).
From your point of view: How do you evaluate the microstructure of welding zone?
With Regards
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Observation of Microstructure and Mechanical Properties in
Heat Affected Zone of As-Welded Carbon Steel by Using
Plasma MIG Welding Process
It was seen that the use of plasma MIG welding process has resulted in the refinement of the microstructure in the CGHAZ region, thus improving the mechanical properties of the as-welded SPCC steel. The highest microhardness values were obtained for conventional MIG in the CGHAZ regions. Incorporation of the plasma arc reduces the hardness, potentially increasing the ductility of the joining by plasma MIG welds. Further reduction in hardness can be obtained by decreasing the plasma current values.
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This is Ti-15Zr.
Asymmetric in FC but symmetric in WQ Why?
Why is the shape of the peak different around 76 degrees?
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I assume WQ and FC mean water quenched and furnace cooled, respectively. Is that correct?
My first idea was that the furnace cooled sample showed segregation of Ti and Zr, whereas the fast cooling of the WQ sample caused more uniform crystals.
It could also be that the transformation (bcc ht-Ti bcc -> hcp lt-Ti) in the WQ sample is (partially) suppressed due to the high cooling rate. This would cause that you observe both the reflections of the hcp and the bcc phase in you diffraction data. So the asymmetric reflections could actually be overlapping reflections.
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I am confused about miller indices... Generally, I have observed that miller indices are represented by (hkl) for cubic or hexagonal structures. However, these represent 3D structures like (111) and others.
But for graphene, I have seen different XRD graphs which show a peak at (002). If graphene has a 2D structure, why do we have to treat graphene as a 3D structure according to the present plane through miller indices?
Please explain...
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Greetings all scientist!!
I would like to know, which is the best software for Rietveld refinement among FullProf vs Rietan FP.
Thank you all for Your wonderful opinions in advance.
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First thing you definitely need is the best quality of xrd data. Both refinement tools you mentioned will always produce reliable outcomes, only if you thoroughly understand how refinement works.
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Hello dear all,
I'm considering the relation between crystallite size and BET-specific surface area for nanoparticles. We know that the specific surface area increases with decreasing crystallite size (smaller crystallite size - higher SSA). Why might exceptional circumstances (smaller crystallite size - lower SSA) arise?
Thank you in advance.
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Hello friends, recently I saw GSAS II can do Rietveld refinement and it's free. I wanted to ask, can it do phase quantification to tell how much of each phase is in the XRD data? Can it load multiple CIF files to do refinement? is there also other free, open-source software out there that can do these functions?
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As always, thank you Gustavo Henrique de Magalhães Gomes, for such a detailed information, and all other researchers, these answers are very insightful.
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Which will be the best way to characterize MOF? Is P-XRD useful to identify MOF? MOF peak should come before 10 in XRD pattern?
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Single crystal diffraction is the gold standard for characterizing MOF(if you have single crystal)
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I need the following reference pattern files for XRD analysis. Where can i find them?
Reference Pattern = 96-210-1125
Reference Pattern = 01-074-2329
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Also check please the following useful link: https://tachantauclar.tistory.com/m/14
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Hello friends, I have attempted multiple times trying to get structure factor values from a CIF file. I tried to use Vesta, but I saw some researchers mentioned it to be not accurate. I try to use Mercury from CCDC, but not sure if it can output structure factor data. Do you guys know if the Mercury software can output structure factor data, or any another software is able to?
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Shengquan Xuan you can obtain the structure factor from a CIF file using FullProf package software through Rietveld refinement analysis. You first need to perform a Rietveld refinement in FullProf and in the output configurations you can obtain the structure factors data from a GFourier software (included in FullProf). You can also perform an inverse Fourier transform in the Fourier density map obtained by GFourier to get accurate structure factors using mathematical software.
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I am doing research on natural fiber composites. For composite analysis the tests are as following
1. XRD
2.SEM
3.FTIR
4.DMA
5.DSC
6.TGDTA
7.UTM
8.UV Visible
Is that possible a sample can be use in more than one test?
Please help me
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Yes, you can use the same sample for more techniques, but those techniques should not modify the sample, meaning that those techniques should not be invasive. In your case, you can use the same sample for UV-Vis, XRD, SEM, and FTIR.
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I want to know whether it is possible to do or understand the Molecular dynamics or Nucleation dynamics from XRD data/result by Rietveld refinement or by any techniques from xrd.
Thank you very much for your suggestions or answer in advance.
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XRD resolves structural information in 1D, a diffraction pattern on a detector resolves the structural information on a spherical/angular 2D slice. You would ideally need 3D scattering information (along the lines of CT) to be able to take an inverse Fourier transform of your data to exactly be able to identify your atomic positions. Once you regain your atomic position, you can carry out your desired MD simulation.
As a crude approximation, you can fill a 3D grid with the intensity obtained from your XRD pattern by assuming isotropy. That should allow you to at least generate a fictitious atomic arrangement that will exactly reproduce your XRD pattern. You can contact me for further help.
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I use this program for Rietveld Refinement. My operational system is the latest Ubuntu. I'm just getting the output of the refinement directly in my terminal.
Appreciate any help.
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Dear Fabio, have you found out the reason and how to fix it. I am facing the exact same problem. Please help
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There is a table for XRD Peak analysis for FCC as well as BCC structures. I am looking for the table for HCP structures.
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Dear Unmesh Roy ,
please have a look at the attachment (Klug-Alexander tables 1-3)
or at the section 'Interplanar spacing' of:
Best regards
G.M.
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If diffraction peaks of a crystalline solid shift to the high 2θ direction by
internal stress, is this tensile or compressive stress?
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it is the other way around;
compressive strain means decreasing atomic distances and lattice constants. Thus lattice plane distance(s) will also decrease a bit.
According to the Bragg-law*) a decrease in d has to be compensated by a slight increase in theta; but not by lowering theta...
best regards
G.M.
*) lambda = 2* d*sin(theta)
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I have XRD pattern for silver nanoparticle. But there is no peak values on XRD pattern. How can I find out the peak values? Kindly suggest.
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Sir, how to find the peak values of XRD analysis, let me know
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Hi,
I recently measured XRD of intermediate temperature prepared gamma-alumina and of course got 3 typical peaks (311), (400) and (440) on the pattern (d-spacing by XRD peaks is correct).
However, the positions of the rings in the SAED image seem not to match this XRD pattern. For example, the common d-spacing of (311) is around 0.239 nm (2.39 Ang.) whereas the most closed number of the ring is around 0.225 nm. The numbers of the other two peaks are also slightly lower than common figures.
Or SAED ring of (311) is not obvious, so instead of (311), this ring (0.225 nm) could possibly be (222)? But in this case, peak (222) on XRD is not that obvious.
Is this possible? I wonder if the machine I used has been well-calibrated?
Many thanks.
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I can not give you an exact answer to what is happening. However, I try to answer what could be the reason for the difference between XRD and SAED patterns.
Considering a case of an ideal crystal, the XRD and SAED should give the same interplanar spacing. However, the difference in XRD and SAED patterns can be observed for non-ideal crystals (real samples).
The most apparent reason for the difference could be the fundamental difference in both techniques. SAED probes a very localized region of the sample ( what appears to be a couple of grain or polycrystalline agglomerates) under the microscope.
XRD on the powder or bulk samples, the information is from the coherent diffraction domains or grains, in large numbers (could be easily a billion grains), which includes grains on the surface area, illuminated by the x-ray beam, and some microns inside the surface ( penetration depth of x-ray, a few to 10s of microns, which depends on the material ). Thus, the XRD gives average information of large numbers of grains.
The local (SAED) and global (average information for the large sample volume; XRD) could differ in some cases. I could give you three main reasons and possible solutions to provide more structural information.
1-This could be the case where the sample has two phases (major- which appears in XRD; and minor appearing in SAED). The minor phase could be present in a small weight fraction. Therefore, the XRD signal from the minor phase will be weak and might not appear in XRD. However, if SAED is collected at the region where the minor phase is present (locally), peaks from the minor phase will appear in SAED.
To overcome this, You can collect high-quality XRD data (small steps, large collection time). The minor phase might appear. Alternatively, you can go the other way around and collect many SAED from different sample regions.
Please consider if the minor phase is in a very small weight fraction, below the detection limit (wight << 1%). You even might not see it in the high-quality XRD pattern.
2-It could also be the case that the minor phase is only present on the sample surface (obviously in small weight fraction); if the weight is small, the Bragg peaks for the minor phase will be very weak and might not appear in the XRD pattern, however, if you have performed the SAED only on the Surface region. You will see the minor phase.
To overcome this, you can perform Grazing incident XRD measurement, which is more sensitive to the sample surface. Alternatively, collect SAED from the surface and other regions.
3- It is also possible that some small weight fraction of the material might have preferred orientation or texture, which might not appear in XRD, but might appear in SAED. Especially if SAED is collected on the textured region of the sample.
Same as the last one, the texture will appear in GI-XRD.
If it is indeed (222) peak.
It could be a minor phase in small weight fraction, textured phase, or minor/textured phase on the surface region only. In these cases, it might not appear in XRD but appear in SAED.
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Can anyone recommend software for single crystal film XRD data fitting to extract parameters like lattice constant, film thickness, etc.?
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Is there any free software for this?
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Actually I have prepared Al-VPO. But I did not get any peak of Al in the XRD pattern of Al-VPO. So it might be well dispersed or amorphous? If so then which is the active sites if I'll use it for any oxidation reaction?
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XRD should show peaks for crystalline and amorphous phases as well. Loading may be low and not as reported (5%).
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synchrotron xrd- data ranges from 0 to 20 degrees(exact theta value) where as x-ray-XRD data ranges from 0 to 80 degrees(exact 2theta value)
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the cif is data from a structure already found, and you have to make the assumption; if yes then good
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I am working on a research project and I needed to quantify my XRD results. I had planned to do reitveld refinement using the Xpert highscore software. I have PDF2 has my reference card, but unfortunately all my selected candidates don't have structural information in PDF2. I am hoping that PDF4 which is the updated version, might have the structural information needed for my candidates.
If anyone here has access to PDF4, will it possible for them to check whether 4-5 reference cards have the necessary information? I will be extremely grateful and will help me in speeding up my research project
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I think this article can help you.
New powder diffraction file (PDF-4) in relational database format: benefits and features of data mining
July 2002 Acta crystallographica. Section B, Structural Sciences 58 (Pt 3 Pt 1): 333-7
DOI: 10.1107/S0108768102002458
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i have the XRD data of TiO2. i had drawn the diffractogram and identified the peaks also. But i dont have JCPDS cards for comparison. where can i get it?
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You can also find information on the web page
"Mineralogy Database"
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We are willing to make notice of Miller indices present in XRD powder and single crystals and managed as their JCPDS files. We need them for various substances, e.g.  rare earth salts, as well as some ceramics and coordination polymers. Therefore it would be very useful to know of a free electronic resource gathering these. Best regards and thank you very much for your help and guidance.
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i am refining the xrd data of the Li doped BaTiO3. after refining all the parameters when i go for the refinement of the atomic positions then an error message display "check the input file:line77" and the pcr file get corrupt and all the values of the lattice parameter and atomic position become zero.
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Hello,
I see this as a classic problem, and that is that atoms in special positions cannot be refined. Which structural modification of BaTiO3 is to be refined here? For a cubic structure, it is not possible to modify any structural position.
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Here is my CV. Could you please review it and mention my mistakes. Your effort makes my CV impressive. Please review it and suggest me some suggestions.
Please!
Thank you for your precious time and suggestions in advance.
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Change the format of the CV.
and your CV is suitable for academics not for the Industrial Job.
Since most of your articles are under review you have to wait for a little bit.
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What are the limitations of the Debye Scherrer formula? Can it be applied to rod-shaped particles?
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you know, that the Scherrer*) equation deals with the crystallite size, but does not deal with with the particle size.
As far as you do not have got single crystalline particles, the shape of your particles (in your case 'rods') does not matter.
Just take the shape constant as about 0,9 and attach an error of about 20 % to 30% and that's it.
Please take in mind that the crystallite size value from the Scherr equation is a rough estimate of the mean of the crystallite sizes, but you sample exhibits a crystallite size distribution....
*) there is no 'Debye Scherrer equation'
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.
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in addition to the answer already given above about ten years, pleas have a look at the answers of
With respect to your question there is nothing to add;
... but this thread here is very old one and only a very few of the RG colleagues will accidentally see your question here.
In general, one should file a new question here on RG. New questions will pop up very often and will stay some weeks in the 'Questions we think you can answer' section ...
Best regards
G.M.
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Peak values over a broad range of 2theta is obtained. This is to obtain d spacing values for layered silicate in a polymer. Now to find d spacing which value of 2theta should I consider ? What could be the reason for this phenomenon ?
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Muralishwara Kakunje. Unfortunately, your diffraction patterns do not contain definable peaks, so you will not find d values for the nanoclay. There are two ways why this is so. Option 1 is that there was too little clay on the holder (and it was measured on the glass). The diffraction patterns then correspond to that glass. The second possibility is that the nanoclay is amorphous or nearly amorphous and does not provide measurable diffraction lines. I would see it in combination - little sample on the holder and it was measured on the glass.
The long distance disorder is essentially the same as the almost amorphous state, where order exists in the coordination sphere of the atoms themselves, but the resulting coordination polyhedra are stored chaotically.
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While doing profile matching in full prof chi-square value is stuck at 12. When I try to refine u,v,w parameters their value reaches up to 38. What might be the possible reasons for the non-refinement of these parameters?
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Typically chi^2 is expected to decrease upon refining further parameters, if the refinement is well-behaved. As chi^2 increases, this suggests that the refinement is NOT well behaved at that point. This suggests high correlation of the refined paramaters push the refinement into a direction where everything is even poorer (you should see than in the visible quality of the fit, which should get poorer.). It is typically a sign for high correlation of the refined parameters, which can well be for uvw. This is in particular the case, if other parameters are being refined which do the same on the calculated profile as uvw. This depends, of course, on the details of you profile function and its refined parameters, and the history of your refinement. Based on this, and in view of the quality of your refinement do YOU have the feeling that you should touch u, v, w? I do not mean chi^2 (The way how people deal with their counting statistics frequently makes this number meaningless, unfortunately), but I refer to the agreement between observed and calculated profile!
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We have synthesized Graphene Oxide from graphite powder using the Improved Hummers' Method.
After performing the XRD test, we did not reach the peak for Graphene Oxide. As you can see in the attached figure, the XRD graph indicates the presence of impurities such as quartz in the synthesized sample.
How can we purify the synthesized Graphite Oxide and reach its specific XRD spectrum (almost at 11°)?
I would be grateful if you help me with this issue.
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You did well using the modified hummers method to synthesize graphene oxide from graphite powder. In this respect, the graphite should used essentially of pure grade and not commercial grades. Now I recommend for you to review the procedure you followed with that in[1] under the sub item; 2.1 Preparation of graphene oxide by a modified hummer’s method ,pp471. Hope you find the missed step that preventing the graphite oxidation process progress.
Best regards
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I synthsized the CuSe. All peaks were well matched with the JCPDS card, except one one peak. When I changed the JCPDS card number, again I faced the same problem. All peaks were well matched with the JCPDS card, except one one peak. But, that one peak is not same. It is different for different JCPDS cards numbers. please can you give one suggestion and reason?
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In the first procedure, check the presence of any other CuSe family member in your sample. It forms CuSe, Cu1.8Se, Cu3Se2, Cu2Se, in general, Cu1-xSe in a significant x range.
Due to the characteristics, the X-ray patterns for Cu1-xSe series with a slight difference in x will generate similar X-ray diffractions.
Another concern would be the preferred orientation, reducing it by pulverizing more than once the solid, which is very common in binary mixtures due to few stoichiometry variations.
If the synthetic route is ok, no preferred orientation is present, only one synthetic resulting material, and there is no reactant residue in the sample, you will be able to see only the indexed peaks of the desired phase.
Best regards,
WNM
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Dear all,
How do you perform rietveld refinement with unknown peaks in XRD pattern? I have come across a tutorial where the unknown peaks are set as background peak. So the final refinement result still reflects the properties of the refined material? How do you deal with XRD with unknown peaks?
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in addition to the comments of Rajan Biswas and Dalibor Matýsek is not reasonable to exclude any peak or peaks without a proper identification.
Just as an example, gama-Fe2O3 if tetragonal, not cubic as found in specific synthetic route, may present some very low intensity peaks, easily identifiable as impurities or some other undesirable phase. However, those lines are very important for a proper Rietveld fitting, once they are superstructure lines, they just rise evidence of a stack problem on the tetragonal system. It happens in several other systems as well.
Before use the excluded region, you need to be sure those peaks don't belong to the present already identified phases.
Best regards
WNM
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Incase of XRD, the peak that is narrow in shape has greater intensity than that of the wider peak. Why it does happen?
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If it's the area under the peak that's of importance (because strain, size and instrumental broadening define the width) then it's clear that narrow peaks will have greater height (= more intensity) than wider peaks (= lower intensity). Narrow high intensity peaks are normally a feature of highly crystalline phases in appropriate alignment with the impinging x-ray beam.
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Can anyone advice me about the JCPDS - ICDD PDF number of Fluorine doped Tin Oxide (FTO) so that I can find the standard XRD pattern from the inbuilt software of the XRD machine. I couldn't find the pattern by searching the keywords related to FTO using the mentioned software.
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Thank you Arabinda Nayak and Servando Chinchón Yepes for your answers. Those references were really helpful.
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What is the best way to calibrate XRF which will be used to test chemistry of Clays and Feldspars? Is going for Certified Reference Materials from companies like Fisher Scientic, MBH Analytical etc whose Chemistry is known or calibrating the machine with known samples (sample matrices from process) whose chemistry is determined by analytical methods like ICP-MS, Wet Chemistry etc. 
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When calibrating I like to use the same material. Baring that, I want standards containing the same elements. I then optimize the instrument, including alignment. I then do 5 or 6 quant analyses of my standard, and average them together and use that final average quant as my standard.
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Dear all,
In the P6322 space group (No. 182) the systematic absences rules say the (1 1 1) and (1 1 3) reflections are forbidden because hkil: l = 2n or h−k = 3n+1 or h−k = 3n+2. However, when you simulate the diffraction pattern using Vesta, you can see a Bragg peak associated.
So, how is it possible to get these reflections if they are forbidden by systematic absences?
The attached file is structure of Na2Co2TeO6.
Thanks for your help.
Cheers.
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For the general site you have only l = 2n as reflection conditions. The conditions you have listed are conditions for specfic, higher symmetry sites (if generated by spherically symmetric scatterers). However, your structure contains atoms on the general 12i sites. Hence the reflection condition is only l = 2n.
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I performed Rietveld Refinement using GSAS - II , the resulting .lst file contains following values:
Final refinement wR = 5.17%
Other residuals: R = 4.21%, R-bkg = 4.86%, wR-bkg = 5.17% wRmin = 4.73%
Can someone explain what do these parameters represent?
I am completely new to this and will highly appreciate any input.
Thank you in advance.
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Thank you so much Dr. Gottschalk.
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I am currently working on XRD results composite materials which need to be analyzed for mineralogical compositions
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Origin pro 8.5.1
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The average size of metal complexes is higher using SEM analysis. while XRD analysis shows lower in size; what is the reason behind it.
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The thread that Sourav Roy recommended will get you the answer you need.
In summary of the thread: XRD measures crystallite size which is inherently different from particle size as measured by SEM. In general, particles are multi-crystalline (i.e. having multiple diffracting crystallites) which XRD inherently measures.
Good luck.
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I got an equation for ferrite sample,
ath=[8/3sqrt(3)]*(rA-ro)+sqrt(3)*(rB+ro)
if, Ni2+=(0.70A), Zn2+=(0.74A), Fe3+=(0.60A), O2-=(1.40A), what will be the lattice constant of NI0.5Zn0.5Fe2O4 adopting the above equation?
The probable cation distribution is (Zn0.5Fe0.5)A [Ni0.5Fe1.5]B O4
Would you like to help me to figure it out?
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Thank you for sharing the above equation.
I am not aware of this equation. To calculate the lattice parameter please use your XRD plot and compare it with the standard JCPDS data file to assign the (hkl) values. Once, you assigned the (hkl) values you can calculate the interplanar distance 'd' and then you the Bragg's equation to get the a, b, c values. You can get the crystallite size (D) by using Scherrer’s equation. For more information you may look at these: Current Catalysis 8 (1), 41-55, org/10.1016/j.jes.2019.09.004, 10.1021/acsomega.9b00252.
Regards
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I have an XRD pattern with vesuvianite to do Rietveld refinement in Topas. Number of structures of the mineral I used equalize the most prominent peaks of the mineral and do not refine the pattern. What I can do with the structures or settings to have a refinement of this mineral?
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You need to generate a new set of equivalent xyz positions. This can be done by specifying the space group P4/nnc:2 instead of P4/nnc.
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Generally, lattice constant increases if the doping atom has larger radius. But sometimes reverse phenomenon happens, that is lattice constant increases when doping atom has smaller radius. What are the probable reasons behind it?
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The lattice constant, or lattice parameter, refers to the physical dimension of unit cells in a crystal lattice. Lattices in three dimensions generally have three lattice constants, referred to as a, b, and c. When a heteroatom with a smaller or larger radius was doped in a lattice structure e.g., C is getting doped in AB2O4 in place of B the lattice parameters of the doped material will change as compared to AB2O4. Thus, the crystallite size along with the unit cell volume will also change. So, by finding the correlation between the crystallite size and cell volume the reason can be explained from system to system. The above I can say from my side.
Regards
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Hi!
I am interested in knowing the area that I collect information (thickness, roughness) from my thin film using XRR.
Any opinion will be appreciated.
Thanks a lot
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Area probed during XRR measurements depends on incident beam size. In horizontal direction, probed width is given by horizontal beam, whereas in vertical direction, beam footprint on the sample (=Vertical beam size/sin(theta)) defines the length probed during measurements. So, the length probed and hence, area probed during XRR vary with incident angle. For more information, you can check the article linked below:
It is preferable to use samples with size greater than beam footprint at critical angle of the material at incident energy. It can be done either by having bigger sample size or by decreasing vertical beam size using appropriate slits. In case both sample size and beam size can't be changed, you can go for measurements with knife edge so that only small region of the sample contributes to the reflected intensity. This is also given in the article linked above.
Regards,
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I am having trouble fitting gaussian to my XRD omega scan to find out the FWHM of my sample as it has two peaks. The problem is I tried fitting two times and both gave different values of FWHM, where one is 0.0113 and another is 0.0124 deg. This gives a difference of approximately 50 arcsec. When compared the fitting with the raw scan both look to be good fits. So I want to know is there tolerance value to consider whether or not the change of FWHM for RC is significant? whether it be in terms of dislocation density calculation etc.
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How to calculate crystallite size from XRD by Scherrer equation in Origin #aminulcheminnovation
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I am using Kapton to prevent air contact with the sample.
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I do not know the material of these domes.
It may be PMMA or polycarbonate or any other low atomic number material.
Low atomic number is essential for minimizing the x-ray attenuation.
As far as you do not use a spinning sample stage, there is no necessity to have a half sphere as 'dome' shape. In this case a half crylinder is sufficient (but with closed ends). In the cylindrical case you may use a thin kapton foil as wall of the half cylinder (tightened and glued to the circumference of the two half circle base plates). It is a little challenge of the design engineer(s) of your institution to set up such cap.
Good luck
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I need to perform Residual stress measurement by XRD using sin2 ψ method for SLM components, So what are the inputs (like sample size.....) I should give to the XRD operator, and what outputs I will get from there
Can someone (Those who did the experiment) explain this 🙏🏻🙏🏻, Your answer can help my research.
If possible I will send a direct message to the commentators, to ask more questions in this
Thanks in adavance 🙂
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It is not a good idea for one to introduce residual stress in the material. A residual stress is mainly related to when the processing of material is at a very high temperature. A residual stress can also be in the material when the material contained composition of atoms having different elements, i.e., atoms of more than one element. There are some other ways as well, which one can use to introduce a residual stress in a material. For that, you need to consult the preprint article given at the link. As suggested you in your earlier question, please refer the studies given at links http://dx.doi.org/10.13140/RG.2.2.27720.65287& https://doi.org/10.21203/rs.3.rs-88120/v2
The Best of Luck.
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Origin software is widely available to find out FWHM of a XRD-peak. Can you suggest any freeware (opensource) software by which FWHM can be determined easily?
Thank you in advance for your valuable suggestion.
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Origin is always mentioned for this purpose. However, I find that the software, Fityk, is superior to Origin in the peak fitting department. I have provided the download link and an introduction video as well.
I find this software easier to use due to the flexibility, peak fit editing, and lite GUI as compared to the clunky peak fitting interface of Origin. The major plus is that you can place the peaks, run the fit, edit, and export all independently, where in Origin you don't get to do that as freely.
Good luck and cheers!
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I prepared CdS and I got sharp peaks with high intensity in the XRD pattern. The peaks at 2𝜃 do not correspond to ICSD of the XRD patterns of cubic and hexagonal CdS nanocrystals. How can I discuss that?
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Intensity is an arbitrary unit, varies with instrument, source detector etc.and conditions during measurement as well. Please ensure you take readings from the same instrument if you want a comparative study. Or else go for relative intensity. Regarding higher intensity of a peak as compared to other, it defines the order of crystallinity in a certain plane of orientation.
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For example, in the laboratory, the Ni(II)-Complex was prepared. The tests proved that the complex is octahedral and the coordination number is hexagonal, but when testing the XRD analysis, the complex showed a monoclinic crystal system. Does this contradict the results because it is supposed to appear cubic or hexagonal and its derivatives, not monoclinic
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Dear Hussein, many thanks for sharing this very interesting technical question with other RG members. Although we published at least 1,000+ crystals structures in the past ca. 40 years of chemical research, I'm absolutely not a proven expert in crystallography. However, to the best of my knowledge, there is no direct connection between hybridization and coordination number of a metal complex on the one hand and crystal system and space group on the other hand. Just take cobalt or nickel complexes like yours which are octahedrally coordinated with coordination number six. There are ten thousands or more complexes of this type in the chemical literature, and I'm sure that their structures encompass all crystal systems and space groups.
Also notable in this context is that completely analogous compounds can crystallize in different crystal systems. For a typical example (just one out of many) please have a look at the following interesting article:
Refinement of the crystal structures of Cu3PS4 and Cu3SbS4 and a comment on normal tetrahedral structures
(please see the attached pdf file)
I hope this helps answering your question. Good luck with your research and best wishes, Frank Edelmann
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I prepared LiMgBO3 by combustion method using LiNO3, Mg(NO3)2, H3BO3, Urea and NH4NO3 as raw materials. A clear and homogeneous solution of the mixture was formed and transferred it to a muffle furnace preheated at 550 C. In XRD pattern, an undesirable peak of a secondary phase of MgO at about 2 theta= 43 or 44 was observed.
How can i avoid its appearance or decrease its intensity to a minimum measure?
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At 43 or 44 degrees of 2 theta LiMgBO3 and MgO appear
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I prepared ZnS films at different deposition times, and the XRD results showed that the Intensity of the preferred orientation decreased. What are the possible reasons for the decrease in intensity?
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Did I understand it right as you say the Intensity of preferred orientation decreases at longer deposition? Does longer deposition really mean higher film thickness in your case? Maybe you are inducing strain during deposition? Are you sure that the observed reflex is the one from the preferred orientation? Maybe you can show some XRDs? I would assume the reflexes in preferred orientation to be broad at thin films and broaden going to thicker films.
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Hello.
My XRD data have some broad peak (maybe caused by liquid or SCF phase). When I pressured the sample, this peak moved high two theta. I don't know how I interpret this. Can I use pair distribution function(PDF)? Or anything else?
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Humidity is responsible for broad PXRD as well as low crystalline phases or even amorphous.
Nevertheless, you report a compression step in the procedure. The compression contributes to the increase in the width of the peaks, as far as an alteration in the phase is observed.
Moving to higher two-theta is a sign of low lattice parameters as a result, that's for sure the phase is changing. The challenge is to identify the plane or planes where the phenomenon is affecting the material.
Indeed pair distribution function (PDF) is an experiment to set up under such conditions. A rocking curve experiment on the affected peaks also helps in understanding or defining the crystallographic directions of the effect.
Best regards,
WNM
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I measured a fluconazole drug sample and found 2 phases. Then, for the first time, I tried to apply the rietveld refinement method using Match! and got relatively high values for both R bragg factor (9.5) and Chi-square (20.8). The peaks seem to be fitting the 2 phases well in relation to 2-Theta, but as you can see in the graffic, the intensities on some of them are not fitting too well, but even after trying to solve the preferred orientation problem, those values are the ones I got so far. Can someone give me some advice on how to lower them even more and make the model acceptable?
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Theoretically:
From XRD patterns as follows:
Variations in the height of the specimen in its holder, whether increasing or decreasing, cause XRD peaks to change from their original location.
Important and useful pathways are connected to the XRD Curve:
Scherrer’s equation:
Particle Size, D = (0.9 x λ)/ (d cosθ)
λ = 1.54060 Å (in the case of CuKa1) so, 0.9 x λ = 1.38654
Θ = 2θ/2 (in the example = 20/2)
d = the full width at half maximum intensity of the peak (in Rad) – you can calculate it using Origin software.
To convert from angle to rad
Rad = (22 x angle) / (7 x 180) = angle x 0.01746
Example: if d = 0.5 angle (θ)
= (22 x 0.5)/ (7x 180) = 0.00873 rad
Then
Delta=1/D^2
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I have synthesized various dimensions of nanostructures (of the same compound) including 1, 2, and 3D through the chemical method - hydrothermal. My doubt is whether a uniform dispersed nanoparticle of size ranging around 40 nm in diameter fall under 0D?
If it should fall under 0D what should be the diameter of each nanoparticle?
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Dear Rajalakshmi Rajendran thank you for posting this interesting technical question. According to a common definition mentioned in the reference cited below "in zero-dimensional (0D) nanomaterials all dimensions are measured within the nanoscale (no dimensions are larger than 100 nm). Most commonly, 0D nanomaterials are nanoparticles." Thus it would be absolutely justified to call uniform nanoparticle of a size ranging around 40 nm in diameter zero dimensional (0D). For more information please have a look at this useful link:
New Materials: Nanomaterials
For some more detailed information about synthesis and applications please also see the following very instructice review article:
Zero-dimensional, one-dimensional, two-dimensional and three-dimensional nanostructured materials for advanced electrochemical energy devices
(see attached pdf file)
I hope this helps answering your question. Good luck with your work and best wishes, Frank Edelmann
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Hello Everyone, I have carried out the XRD analysis of clay minerals on oriented samples. Now i want to do the semi quantitative analysis as well as calculating the illite crystallinity using the TOPAS software. Can anyone from the research community guide me how to carry out this process on TOPAS. I am new to this software and also i couldn't find any tutorials regarding the semi quantitative analysis of clay minerals of on any platform.
Any guidance would be highly appreciated.
Thanks
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Nobody has an answer, so I'll write some observations. First of all, I would say that the phase analysis of clay minerals is one of the most complicated things that can be devised in mineralogy. Some clay minerals have virtually all the vices a mineral can have. Clay minerals show polytypism (all), often have a slightly or even strongly disordered or turbostratic structure, limited particle size and also display mixed layering too. All this affects not only (semi) quantitative but also qualitative analysis, and without a completely correct phase identification, quantitative analysis is meaningless.
But you can't say that it's not possible at all, it's just extremely complicated and you need to combine more techniques. The results of the Reynold Cup, which was organized by the Clay Minerals Society in the past, also prove that this is realistic.
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Hello.
I have some series of xrd data that I want to get their impurity percentage.
My files format are raw. I used PowDLL Converter software to convert them to xrdml format.
Finally, I opened the files with the maud bot, which caused the following problem. It seems that there is an inconsistency between the data, which causes the results to be incorrect. Can you help me solve this problem? Or tell me another way to get the impurity phase.
Note that I also used the FP_Suite_TB software, but for this series of data it was impossible to determine the background points automatically.
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Thank you for your good explanation.
problem solved.
The reason for the data break was to open multiple data files at the same time. Thank you again.
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I wanted to know recent additions of ICDD (JCPDS) files of Zinc oxide. I have ICDD files which were addded before 2003. If anyone knows the recent ICDD files or atleast PDF numbers it will be most helpful to compare my data.
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You can easily get any XRD Reference or JCPDS file here,
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small angle xrd needed for MCM-41
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Dear Shilpi,
I am from Xenocs, Xenocs is the leading market leader in SAXS/WAXS based in Grenoble -France and India.
In India, we have several installations few names already mentioned by respected persons. IIT- Bombay, RGIPT-Amethi, Lucknow etc.
If you need my help, I'll be very happy!
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After the synthesis of a compound at the mono Crystal form I process by structural determination. I ground the product and passed in XRD powder, when I calculated the distance and the lattice planes with HKLgen (using the cell parameters found for the single crystal), I cannot index my spectrum powder? (I did the same for three other hybrid compounds is always the same).
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Does a low intensity of KAM necessarily indicate a low total dislocation density in a deformed microstructure with planar slip?
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Good question.
The kernel average misorientation (KAM) is a measure for the local lattice curvature, applied to individual sets of orientation data points, which are typically obtained by diffraction experiments at microscopic resolution (such as in EBSD or TKD etc).
More specific the KAM quantifies the average misorientation around a measurement point with respect to a defined set of nearest OR nearest plus second-nearest neighbor points (u must double check also WHICH KAM value u have chosen). Values above a predefined threshold (often around 1 or 2 degrees) are usually excluded from the calculation, because these points are assumed to belong to adjacent grains or subgrains etc. Also check these threshold values before interpreting KAM values, maybe try out different threshold values.
This means that - strictly speaking - the KAM does not quantify the dislocation density at all but it serves as a local accumulative measure of averaged orientation changes in a small subset (of usually a larger orientation map) of orientation points relative to one centre orientation, valid for the specific lateral resolution of the underlying orientation point field, i.e. it is an orientation gradient measure.
It has been shown in the literature however that this gradient measure can indeed also serve as an approximation of a certain subset of the total dislocation content, namely as an approximation for those dislocations that act as the elementary carriers of the local lattice curvature (in other words local orientation change). These dislocations are called geometrically necessary dislocations following the original paper of Mike Ashby (M.F. Ashby, The deformation of plastically non-homogeneous materials, Philos. Mag. 21 (1970) 399–424. doi:10.1080/14786437008238426.).
This means that a high value of the KAM for instance derived for a given EBSD dataset is in the actual microstructure realised by a relatively high content of geometrically necessary dislocations (if not other misorientation carriers such as nano twins etc realise such an orientation change locally).
( One must however take care because sometimes high local KAM values can also come from poor surface quality of the sample / low-quality datasets. )
This also means - to the contrary - that very high statistically stored dislocation densities in microtexture arrays (which are devoid of mid-range orientation gradients) can in principle be present without producing a high KAM value signal.
Hence the answer to your question is that yes in principle you can have a high KAM value and hence a high density of geometrically necessary dislocations without necessarily having also a very high statistically stored density of dislocations and yes, the other way around is also possible, meaning that you can have a very high density of statistically stored dislocation densities at a low KAM value, namely when that array is curvature-free (no larger net misfit b-vector around that array).
Just remember that KAM represents curvature.
In principle for studying both quantities separately I would always recommend to combine KAM analysis with electron channeling contrast imaging, called ECCI, with which u can also probe the statistically stored dislocations in the scanning electron microscope.
Some further reading his here:
etc
enjoy
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I synthesized blend nanocomposite films with natural graphite filler. The peak intensity corresponding to the (002) plane of natural graphite decreases from 1 wt % loading to 3 wt% loading but increases again for 5 wt % loading. Since the amount of natural graphite is increasing in the blend nanocomposite, why is a linear like trend not observed?
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Dear Niranjan Haridas Menon!
In XRD, Peak intensity tells about the position of atoms within a lattice structure and peak width tells about crystallite size and lattice strain.
From your XRD plot, my suggestion is that whatever may be weight ratio w.r.t nanocomposite films with natural graphite filler, there will be slight variations in peak intensity value.
From the graph, the peak intensity at 3% loading is around 400. while considering peak intensity at 1% and 5% loading is around 800.
There is very little possibility of Peak intensity variations occurs while adding filler with a weight ratio of nanocomposite films.
I hope there may be a mistake/error in your reading at 3% loading. So plot the reading one more time and recheck.
I hope a Linear trend may be observed at 1%, 3%, 5%, and so on.
Best wishes.
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Two days before, I received an email from the Journal. The reviewer asked me to answer this question and I did not understand the question. Could anyone help me on this? "Whereas the zero level of Fig.1 is not the same rather it fluctuates"
I am going to attach an image file please see it and give me a suitable suggestion.
Thanks for your precious time and valuable suggestions in advance.
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The problem might be your baseline. The signal to noise ratio seems to be high hence the peaks might not be peaks but results of poor baseline. You might combine the data of multiple reading to improve this graph maybe.
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Hello all,
I am working on CdSe XRD analysis and I recently lost my JCPDS database CD to get the reference card, I am wondering if someone can help me with JCPDS #77-0021 reference files.
Thanks in advance.
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there is equivalent CIF file for some COD database entry, which is free of charge, and the corresponding JCPDF proprietary database, now CCDC.
Please, check the Chrystallograohic Open Database (COD) website, download the free database and search by several ways, name, IUOAC, chemical formulae for the requested compound file.
Best regards
WNM
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Is it advisable to calculate Dislocation Density, delta=1/D2 from Williamson Smallman relation of thin foils (e.g., nickel, copper etc.) if geometric parameters (e.g., stress, strain, avg. domain size, energy density) are already known from Williamson-Hall (W-H) data?
Is Williamson Smallman relation applicable for thin foils or crystallites (e.g., sputter deposited thin films or chemically synthesized nano-particles etc.)?
Please provide your insight.
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Variations in the height of the specimen in its holder, whether increasing or decreasing, cause XRD peaks to change from their original location.
Important and useful pathways are connected to the XRD Curve:
Scherrer’s equation:
Particle Size, D = (0.9 x λ)/ (d cosθ)
λ = 1.54060 Å (in the case of CuKa1) so, 0.9 x λ = 1.38654
Θ = 2θ/2 (in the example = 20/2)
d = the full width at half maximum intensity of the peak (in Rad) – you can calculate it using Origin software.
To convert from angle to rad
Rad = (22 x angle) / (7 x 180) = angle x 0.01746
Example: if d = 0.5 angle (θ)
= (22 x 0.5)/ (7x 180) = 0.00873 rad
Then
Delta=1/D^2
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Hello everyone, I hope you are all are safe and doing well.
I am a master student doing my thesis on nano magnetic materials.
I am facing some issues with the calculation of the crystallite size from XRD diffraction patterns. My journal paper reviewers suggested that I calculate them using Williamson-Hall plot since I have already done refinement using MAUD software.
My question is: Does MAUD allow you to calculate the crystallite size? Or at least does it provide data about strain and crystallite size broadening (FWHM) to be used in W-H equation? If yes, please let me know how...
I have tried to get the FWHM using Origin, but it is not working. I have tried different functions and none of them seem to converge.
Please advise.
Thank you all.
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Hi dear Anas Rasras
MAUD software is using the Rietvel method to analysis and only you can do quantitative analysis with maud.
Williamson-Hall is another technique to analyze strain and crystallite size. You can do it easily with X'pert highscore plus software. Also, you can calculate easily FWHM with X'per highscore plus.
notice, These two methods are completely different from each other and you can't use the result of the Rietveld method to simulate the Williamson-hall plot.
By the way, maud is able to calculate phase fraction, crystallite size, strain, etc.
.
.
.If you have a problem drawing your Williamson-Hall plot, just send me your XRD data and tell me your material elements, phases, and fabrication process method.
Good luck
.
.
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i have synthesize graphene oxide by hummer method. the characterized peak of GO is occur at 10 ° but  in my results xrd peak in graphene oxide occurs at 15 ° and 16 °  then why this shift occur ??
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The shift in XRD peak of carbon materials is a very common phenomenon, which is largely observed in graphene, GO and rGO kinds of materials. a peak corresponds to 2θ≅12 °−17°, suggesting the inter-planar distance of GO get varied with the number of absorbed water molecules, with values from 0.61 nm for“dry” GO (2θ≅13 °−14°) to1.2 nm for“hydrated” GO (2θ≅8°−9°).
detailed explanation in the attached files.