Science topics: MethodologyCrystallographyX-ray Diffraction
X-ray Diffraction - Science method
The scattering of x-rays by matter, especially crystals, with accompanying variation in intensity due to interference effects. Analysis of the crystal structure of materials is performed by passing x-rays through them and registering the diffraction image of the rays (CRYSTALLOGRAPHY, X-RAY). (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
Questions related to X-ray Diffraction
I performed XRD analysis of my chitosan sample, I would like to ask for help to interpret its diffractogram. If its possible could someone share with me chitosan
JCPDS card 039-1894?
What analysis, SEM or TEM, is better for MOF identification? Unfortunately, I only have one choice.
I have the crystal size average with XRD, and therefore, I think SEM is better.
please help me.
What is the incident radiation used in XPS and why? How does the detector used in the XPS differ from those during SEM, EDX or XRD data collection?
i could not find out JCPDF card for XRD results of this compound in xpert high score. how can I interprete this?
Is this comparison can give more information regarding the preferred orientation of low-dimensional perovskite film? Layered 2D Perovskite thin film shows repetitive PXRD peak partner.
How we can calculate the value of the Elastic constants From XRD data for a new compounds for which no theoritical values of the same was provided in literature
and after calculating such values how can we say these are accurate or appropriate or just an estimation?
It's humble request for facts approximately correlation between variation of conductivity of material with XRD Pattern.From some other studies the conductivity of polymeric material is increasing with sensitisation.Can it's feasible to explain through the xrd peaks broadening pattern?
how much sample size is needed for SEM & XRD analysis of Carbon fiber brush electrode, in MFC, only bristles can be used for these analyses, or the titanium wire can also be used?
Attached file show's the unreal peaks in deferent positions for same sample SI SUBSTR with 0 background measured many times.
Hello RG members,
I have recently deposited copper thin film using magnetron sputtering system. I have characterized those samples using XRD. From the XRD results, I have obtained a peak of single plane of Cu along with peaks of multiple planes of Cu2O. If I want to measure the degree of crystallinity of Cu How can I do it? Any suggestions
I need a method to determine the material from the XRD graph and what are the key points that I should always keep in mind while interpreting an XRD graph?
I have tried taking XRD of CoS2 nanostructures grown on carbon cloth. Since carbon cloth has a bumpy surface as well as the thickness of the sample is very less compared to the carbon cloth substrate, I am unable to obtain XRD of the sample (Including Gracing incidence XRD) (see figure, showing XRD patterns of CoS2 grown on carbon cloth (CoS2/CC) and bare CC). Some papers suggest to sonicate the sample and etch out the nanostructures from CC for XRD. But I am getting very small quantity in that way. Kindly suggest any alternative ways if posssible.
This is an XRD pattern of limestone powder constating of Quartz, Calcite, Dolomite mainly.
Is there chance you can help checking and finding the phase quantification of the below XRD pattern?
An approximate numbers will surely help me to interpret some of my work. I have noted the first intense peaks for those 3 major phases of the minerals in the limestone.
Calcite is more than 40 % and Quartz is below 10%. Any approximate numbers based on intensity ratio is great.
Please have a look. Any of your input is very much helpful.
I wanted a thesis topic in the field of food grade nanostructured lipid carrier (NLC) to work with NMR, XRD and DSC. Can you make suggestions?
I found this XRD peak list but exactly don't know what compound peak list it is.
During my time processing results curves, I frequently need to correct the baseline before peak fit, and intensity comparison. This thing happens to XRD, XPS, Raman, and many other data processing. Can anyone give some advice on the general principle of baseline correction and some specific rules for each type of measurement? For example, I heard that the (FWHM) can not be higher than a specific eV value when processing XPS data.
its showing lower intensities and shift towards higher angles.
I am using X'Pert HighScore Plus. I want to do the deconvolution/unfolding of the pure XRD profile pattern of my sample from the diffraction pattern of the sample and the XRD pattern of a Si standard. Both patterns are obtained from the same instrument. i.e., I want a third XRD pattern which is free from the instrumental broadening.
How can I do this using X'Pert HighScore Plus?
Although I prefer this software, I'm also open to learn other program. I really appreciate any help.
I'm looking for software to view .xrdml files. I need to be able to do basic manipulations (scale patterns and shift the 2-theta axis) and overlay arbritary numbers of patterns. Making peak tables would be nice too.
I don't need to do Rietveld refinements or other fittings.
What packages are people using for basic XRD pattern viewing?
I have made xrd data from angle 2 to 6o degree. what does mean here of important scan angles?
I already synthesize metal oxide compounds and I characterized by XRD and SEM. I found new morphology but I don't know how to draw crystal structure. I have XRD to confirm my compound is CoO and Co3O4 and in SEM I found new crystal shape from my methods. I plan to measure TEM to get diffraction pattern and plane of diffraction. After that I need to draw crystal structure from my new crystal shape to present my new shape of oxide compound. How can I draw or simulation mr crystal structure from TEM or I have to do another characterization techniques?
In gC3N4 (graphitic carbon nitride), XRD results reveal the formation peaks corresponding to the 002 planes, which reveal a crystalline phase. But when we examine the interference pattern and SAED pattern images from HRTEM we can't find the lattice interference for gC3N4, which appears to be amorphous.
what could be the reason for this? how can the HRTEM be interrelated to XRD peak formation?
Many studies have explained the changes in peak intensity in XRD patterns of irradiated polymeric films, but I have found little information on the shift effect. Could someone please provide some assistance?
I had an Mg(OH)2 (nano) sample where I had an XRD pattern which looks just fine.
The same sample was taken to undergo a TEM analysis along with SAED. The SAED pattern were missing the (101) line despite being the major line in the XRD pattern.
The mass faction and volume fraction is same thing. I calculate the the Percent volume fraction by XRD data with the help of formula.
(CuTl-1223) % = × 100
(CuTl-1234) % = × 100
(CuTl-1212) % = × 100 ……….. (1)
(Unknown impurity) % = × 100
i would like to ask a help for finding proper peak for my XRD results.
What i believe is my product shows crytallinity of WO2.90, but i am pretty not sure that this really is.. i put the JCPDS card of WO2.90 Below my XRD results, am i right?
or else, is there somebody who can help to fit the peak of it?
What is Ca5.40Mg0.60C6.00O18.00 (detected in XRD)? Is it same as dolomite?
Hi everyon, im a student, i have a inorganic chemistry experiment class and i need to analysis XRD of Al2O3 before and after heating to 1000oC, i dont know why is the pattern of this compound changed? Maybe they lost initial impurities? As i known, Al2O3 has a temperature melting 2072oC. Someone can help me to solve this problem. Thank you.
I tried some of them but hard to get one that is free to download and work on MacBook.
I'm trying to understand how theoretical powder XRD patterns are calculated in VESTA. I figured one way to learn that without the computer programming based nuances is to just do it in Excel.
If anyone knows of any links to where this has been done before or links to material for it, please answer.
Does the coating thickness affect the XRD peak intensity?
I prepared thin PDMS film embedded with CsPbBr3 Perovskite quantum dot and doped Ag+ ions to PQDs inside PDMS. The XRD results showed that the peak intensity of (100) plane increased while intensity of all other peaks seriously decreased after Ag+ ion doping. What are the possible reasons for this changes in XRD pattern?
I recently found a free program for XRD data analasys called QualX, that was made on Bari Institute of crystalography and I want to know if anyone has any experience with it.
crystallite size is usually determined by X- ray diffraction. Can it be cross verified by transmission ebsd (t-ebsd)?
How to determine the crystal structure from XRD Pattern. I do not have the XRD data
Cellulose powder was used as a precursor and following synthesis route was followed. Drying at 180C for 12 hours. Carbonization at 1300C (vacuumed and filled with argon) for a hold time of 1 hour. 0-800 at 8C/min, 800-1000 @ 5C/min, 1000-1300 @ 8C/min. Same cycle was used for cooling.
I'm attaching the XRD and picture after attaching.
I made Hap using sol-gel method by dissolving mussel shell powderin acetic acid and using this calcium solution to make hydroxyapatite via dropwise addition of phosphoric acid till pH=10, oven dry it and calcinated it.
After synthesizing HA, I conducted an XRD analysis of this sample, I found peaks pertaining to standard hydroxyapatite but I also found traces of CaO peaks.
Could you suggest how this happened?
Can you suggest some good book /literature for understanding the Rietveld refinement method.
Following the Modified Hummers method we have tried to prepare GO from natural graphite flakes. But we found two Bragg peaks ~11 and ~26 in XRD. It seems some graphite has not undergone to oxidize (according to the previous report). We used 1:0.5 (case-1) and 1:1 (case-2) graphite and NaNO3 for the synthesis.
The XRD patterns of as-synthesized samples are included below, please find them.
I need an online course about characterization techniques of materials such as XRD, XRF, XPS, Raman Spectra, XANES, SEM, TEM
I have XRD data for my MOF but finidng it difficult to analyse the data in XpertHighscore plus software
What does it mean when quantitative analysis of the compositional elements (from EDS analysis) gives the weight percentage and Atomic percentage of the elements with a negative sign, for example( -1.05) while the existence of this element from XRD analysis and the elemental mapping images?
I have XRD data for a metal-organic framework (MOF), and I tried to use the X'pert Highscore Plus software to identify the standard data (JCPDS), but I was unable to identify the high-score candidate for it. Your assistance would be much appreciated if you could help me solve it.
XRD peak position and width same but intensity is different means?
What is the physics mechanism behind that??
I have XRD plots for a substance at 10 GPs pressure. I want to compare the data I got to the theoretical XRD pattern at that pressure to see if my peaks line up with the established literature. I know how to use VESTA to generate the pattern at different energies but I need to do it for different pressures to compare the peaks.
I do have the cif file.
CHATGPT did not help me so I would appreciate any help.
The existence of anti-phase domain boundaries (APBs) in polycrystalline materials is usually established by electron microscopic techniques (SEM/TEM)  and is also discussed in diffraction data analyses.
I don’t have a good familiarity with TEM/SEM (and I’m very open to be educated here) but it doesn’t seem convincing enough to look at some microscopic images with atomic level resolution where APBs are found as a straight line (or arbitrarily curved line as in Figure 7 in ref. 1) forming a boundary/wall between the two domains in the same particles, while there is no disorderliness of any sort around and away from the APB.
The reason I’m raising this point is that particle surface is usually more disordered than any kind of defects in the bulk. In fact, it’s even well established that the surface of solid particles behave more or less like a liquid layer , and the smaller the particle size the thicker the liquid layer at the surface. And yet, in the TEM images of nanoparticles that I have seen in some articles there is(are) only the APB(s) visible, and no sign of the bigger unavoidable inherent surface disorder.
Is it possibly due to the fact that in TEM, the electrons pass through the particles and form an image which is influenced by the bulk of the particle? If so, why then the rest of the atomic arrangements within the domains look nearly perfect (i.e. as if it’s a single layer of pointy ordered atoms)?
And as for diffraction data, APBs affect some of the reflections selectively but usually there are different broadening contributions which make it challenging to disentangle. Nevertheless, at least the existence of planar defects like APBs is indicated in diffraction patterns.
Any input would be appreciated.
Article Observation of Surface Melting
How accurate are XRD measurements with Rietveld analysis when compared to other measurement methods in determining the weight fraction of carbon in steel?
Hopefully those experienced with this case would be willing to help.
I am taking XRD samples at various pressures. I want to compare my sample with established literature.
I know you can download .cif files and view them at different energies using VESTA or mercury, but is there a way to do this at different pressures?
Scholars help me! I have done the Rietveld refinement by using GSAS-II software. How can I plot the refined data in Origin? I have tried many times but I couldn't do it.
can you please help me with a quesiton in XRD phi scan?
Let's say we have a cubic Si (111) substrate, and I choose (100) plane to do the phi scan, how many peaks can we expect to observe?
My instinct tells me there shoud be 4 peaks for a cubic structure, but in reality there is three peaks, each peak appears every 120 degrees
In single-crystal neutron scattering or X-ray diffraction, what could be the practical reason that in some cases, equivalent Bragg peaks, such as (2,0,6) and (0,2,6), (1,1,0) and (1,-1,0), have significantly different intensities?
I come across a case where (2,0,6) peak intensity is only half of (0,2,6), but (2,0,6) has similar intensity as (-2,0,6). Looks like something along K direction.
Impurity or defects are ruled out based on sample purity check. What else could be? Multi-domains (with different orientations)? Preferential orientations (this one usually happens in powder)?
I have calculated the crystallite size from my XRD data by using Debye Scherre's approximation. Is it necessary to calculate the percent error?
how much amount of CNTs needed for SEM, EDS, XRD, FTIR, TGA? how to find out purity of CNTs using TGA?
Why are some cementitious products caused by soil stabilization or geopolymerization observed in the SEM micrographs, whereas they are not found in the XRD analysis? For example, many articles have clearly shown the formation of CSH or CAH gels in SEM images, however, these gels have not been seen in their XRD graphs. Note that some articles have indicated the formation of these gels in both analyses.
In my case: LiBH4 - LiBr in different molar ratio.
I have the observed patterns (measured by XRD technique) for this mixture of compounds but I don't have .cif file or any reference to compare the calculated patterns.
I have already done Rietveld Refinement for individual compounds, i.e. LiBH4, LiBr
I have poly-crystalline materials.
When I measure XRD (in and out-of-plane), I obtained several peaks.
it is not matched with well-known crystal structure.
I also obtained the FFT pattern by TEM to determine the lattice spacing.
How can I determine the crystal structure, and orientation such as (111) (100)?
I am using jade software to analyze the XRD pattern of a composition with Polycaprolactone. But I cannot find the PDF card of PCL when using Search/Match function. Could anyone tell me the number of PDF card of PCL for XRD analysis? I would be more than grateful :)
Why we always take 2θ in degree in the XRD pattern. why we not take into radian of XRD pattern?
My goal is to counter-check my SEM photo against my XRD data, which the latter (XRD) confirms that I had an almost spherical particle in nanosize scale.
I think my sample is still aggregated in my SEM, could help describe it?
I am analyzing XRD pattern of PrBaMnO. my question is can we compare the peaks that have some shifts from original XRD JCPDS cards? Actually my peaks not matching with any card?
I have the geochemical data of the XRD and ICP analysis of the lake sediments and have to draw a graph to analyze them. I think Excel charts are not very attractive. What other software can I use?
Why XRD pattern 2theta start from 10° to 80°, 90°, 100°? Why not from 0° to 80°, 90°, 100°?