X-ray Diffraction - Science method

For a good quantitative phase analysis you need to run a Rietveld refinement of your diffraction pattern.

Provide full information: What is the wave length, the diffractometer type, sample preparation etc etc. Without wave length, a 2Theta scale is completely meaningless. What is the "amorphous" background in the 2Theta range 20 to 45 due to, what is the strange background below 15 degrees??

Are you sure your phase assignments are correct?

With Cu2O in Pn-3m and CuO in C2/c, CuO does not have a strong reflection at roughly 44°2Theta@CuKalpha, see calculated diffraction pattern

Cu2O Pn-3m a= 4.252 Ang

CuO C2/c ; a=4.65300 b=3.41000 c= 5.10800 , beta = 80.52

What is FTO ?

Your "Pure Cu2O" does not seem to be Cu2O only ????

In your question you say SEM or TEM for MOF identification. Do you want to identify what? Grain sizes? Crystallite sizes? The crystal phase? In this last case you need to use electronic diffraction of TEM (from SAED) or HR-TEM...

Nikhil Verma

In XРS ( X-ray photoelectron spectroscopy) measures the binding energy of electrons with a nucleus when irradiated with monochromatic radiation, which appear as a result of the photoelectric effect.

Scanning electron microscope (SEM). The incident electrons interact with the atoms in the sample, creating various signals that contain information about the surface topography and composition of the sample. The electron beam is scanned as a bitmap and the position of the beam is combined with the intensity of the detected signal to produce an image.

Energy dispersive X-ray spectroscopy(EDX). The electron beam is focused on the sample and transfers electrons from one shell to another. This releases X-rays. The amount and energy of the x-rays emitted by the sample can be measured using an energy dispersive spectrometer. Since the energies of X-rays characterize the difference in energy between the two shells and the atomic structure of the emitting element, EDS makes it possible to measure the elemental composition of the sample.

XRD identification of materials based on their diffraction pattern. The sample is irradiated with X-rays and the intensity of the rays leaving the sample is measured depending on the angles of the crystal lattice.

The answer to your question is in your question: the compound is new, so if it was not studied before you do not find crystallographic information. However, you can try to find similar compounds, having similar stoichiometry and maybe some structural similarity..or as suggested by R. B. Neder search the phases containing the elements of your compound, maybe something fit...

Because of the paculiar architecture of 2DLP and their preferencial orientation parallel to the substrate, provide intense basal reflection from the 00l plane, of the inorganic layer. However, if you break the orientation by grinding the powder you may also get the other reflections, masked otherwise. However,

In the case of thinfilm your material is constrained to the substrate and you end up with the intense basal reflections.

To get some feedback, please refer to the latest preprint article at link DOI: 10.13140/RG.2.2.27720.65287/3.or at link https://www.researchgate.net/publication/352830671

To get a sustainable solution to your problem, please refer to the preprint article given at link DOI: 10.13140/RG.2.2.27720.65287/3 or at link https://www.researchgate.net/publication/352830671.

Dear Safina Ali

SEM and XRD are the best techniques for morphological and structural characterization, requiring a sample size of around a pea-size powder volume.

Thanks

Dear Mohamed Ali Naser ,

to my opinion these 'peaks' are not due to x-ray diffraction; they are too narrow for real diffraction lines.

It seems to me, that you have got a malfuction of your detector system, e.g some EM-interference with surrounding electric/electronic equipment.

a) Sparking the defect starters of neon tube may induce such spikes in your XRD pattern... Please have a look for example in or around your lab for a 'blinking' neon tube...

b) You should also check (install) the electrical grounding of your experimental set up; especially that of the x-ray tube. You may operate your system at lower tube voltages and see what is happening now (sparking may arise from the HV of the tube)

Best regards

G.M.

To get sustainable solution of your issue/question, I sincerely recommend the preprint article available at link DOI: 10.13140/RG.2.2.27720.65287/3. For an alternative link https://www.researchgate.net/publication/352830671.

You need a crystallographic database to compare your experimental peak positions with those of well known crystal structures. Your pattern seems constituted by different phases: a more crystalline one with the narrower peaks, it seems a structure very symmetric of a metal or oxide and the peak at 25° broader of a nanocrystalline component. From an XRD pattern many information can be derived, it depends on your aims

To get sustainable solution of your issue/question, I sincerely recommend the preprint article available at link DOI: 10.13140/RG.2.2.27720.65287/3. For an alternative link https://www.researchgate.net/publication/352830671.

Have you tried to substract the pattern of bare CC from the other one? Some small peaks appear in that containing CoS2. Which kind of information on CoS2 you want to determine? Do you want only evidence its presence, or determine its lattice parameters or other?

However, the XRD pattern can be also obtained on small amount of sample

Hello,

quantification that is based only on the ratio of intensities is extremely imprecise and often leads to completely wrong results. The reason is, among other things, significant differences in the absorption coefficients for calcite and quartz, as well as possible texturing. Nowadays, it is not a problem to determine the approximate proportions of phases using programs for the Rietveld method of diffraction data processing. Some of these programs are also free to download, for example Profex.

In addition to the mentioned minerals, in the attached diffraction pattern I also see small proportions of feldspars and clay minerals.

If you publish the measurement file (raw, dat. xy etc.) I can try to quantify it.

You can address the Effect of Solid Lipid Nanoparticle Incorporation on the Lipid Digestion Kinetics and Bioaccessibility of Encapsulated Bioactive Compounds in Food Grade Nanostructured Lipid Carriers: A NMR, XRD, and DSC Study.

I do not understand well your question. A doped material has a different composition with respect to the original one, a nanomaterial has low sizes, reflecting in the peak broadening of the pattern. The doping could produce variation in peak positions and/or peaks integrated intensities. Which is your right request?

For this, please check the latest preprint article at DOI: 10.13140/RG.2.2.27720.65287

Speaking in general terms, a baseline subtraction is removing whatever contribution your data has that is completely irrelevant to your data analysis. I can only say something about Raman, but the best way to subtract a baseline is to measure your sample and your substrate using the same laser power, number of acquistions and time and subtract, from the sample signal, the signal from your substrate. If your sample has some contribution coming from some sort of luminescence, one way to remove the luminescent background would be to measure your sample in a parallel polarization configuration and follow that with a cross polarization configuration. Generally, the PL is unpolarized, and your measurement in cross polarization should remove the totally symmetric Raman modes, leaving only the other types of modes and the PL, which you can use to remove the PL from the parallel configuration. Again, if you know enough about Raman, and even PL, you'll know that these are suggestions rather than rules, because there is not a one perfect rule for all cases. As with most people though, you'll eventually have enough experience to do background subtraction easily.

Hope that helps.

Hello, Ahmad abdul Rehman..

CBN was subject of my investigations in different morphological forms. Please, open my site here in RG. You can find a lot of interesting information about this beautiful material.

For this, please check the article, DOI: 10.13140/RG.2.2.27720.65287

For this, please check the article, DOI: 10.13140/RG.2.2.27720.65287

For this, please check the article, DOI: 10.13140/RG.2.2.27720.65287

@Gerhard Martens you're right! I forgot to mention the slight difference in the reciprocal lattice vectors definition assumed by the crystallography and solid state physic communties.

Please check the fully-ready preprint article DOI: 10.13140/RG.2.2.27720.65287/3, Title: Qualitative Analyses of Thin Film-Based Materials Validating New Structures of Atoms

Please check the fully-ready preprint article DOI: 10.13140/RG.2.2.27720.65287/3, Title: Qualitative Analyses of Thin Film-Based Materials Validating New Structures of Atoms

Dear friend Tasnime Rasselkaf

Gamma irradiation can cause structural changes in polymeric materials due to the energy of the ionizing radiation interacting with the material. One of the effects of this interaction can be a shift in the XRD peaks compared to the virgin sample. This shift can be attributed to changes in the crystalline structure of the material, which can affect the spacing between the planes of atoms that produce the diffraction peaks.

Several mechanisms can cause peak shifts in XRD patterns of irradiated polymeric films, including the introduction of free radicals, crosslinking, and chain scission. These mechanisms can result in changes in the degree of crystallinity, crystallite size, and orientation of the polymer chains, which can affect the XRD pattern.

In some cases, the peak shift can be used to estimate the degree of crosslinking or chain scission in the polymeric material. However, interpreting peak shifts in XRD patterns of irradiated polymeric films can be challenging and may require additional analysis techniques to confirm the structural changes in the material.

References:

1. K. Bouchoucha, F. Guinneton, and M. Fontaine, "X-ray diffraction analysis of polyethylene irradiated in air or in vacuum," Journal of Applied Polymer Science, vol. 85, pp. 2115-2122, 2002.

2. J. F. Scott and T. T. Xu, "X-ray diffraction studies of gamma irradiated and thermally annealed polyethylene," Journal of Polymer Science Part B: Polymer Physics, vol. 33, pp. 1841-1849, 1995.

3. M. Arunachalam, V. K. Gupta, and P. K. Sehgal, "XRD and SEM studies of gamma irradiated LDPE," Radiation Physics and Chemistry, vol. 74, pp. 249-252, 2005.

Dear Tarek abdel-halim ,

to my opinion, here you have a nice example of a preferred orientation artifact.

In contast the XRD, which will give you a diffraction pattern averaged over the full sample surface and thus collecting the data from a very lot of crystallites, here in the SAED mode, you have only a few crystallites in the field of view. These few crystallites cannot cover the whole 4pi directional space 'dense' enough to give you all the diffraction peaks. Thus the 101 one may missing here. You should average your SEAD pattern over a lot of sample points.

However, even when doing that average, your may still miss that peak, due to an overall preferred orientation of the crystallites in your very thin sample...

Best regards

G.M.

Dear friend Yaseen Muhammad

Rietveld analysis is a powerful method for determining the crystal structure and phase composition of materials from X-ray diffraction (XRD) data. However, it cannot directly provide the mass fractions of individual phases.

To estimate the mass fractions, additional information is needed, such as the densities of the individual phases and the total mass of the sample. The mass fraction of a phase is equal to the volume fraction of the phase multiplied by its density. The volume fraction of a phase can be calculated from the Rietveld analysis by dividing the integrated intensity of the diffraction peaks from that phase by the total integrated intensity of all phases in the sample.

Once the volume fractions of the individual phases are determined, the mass fractions can be estimated using the following formula:

Mass fraction = Volume fraction x Density

The densities of the individual phases can be obtained from the literature or by experimental measurements such as Archimedes' principle or pycnometry.

It is important to note that the estimated mass fractions obtained from XRD data may not be very accurate due to various factors such as preferred orientation, peak overlap, and other instrumental and experimental factors.

References:

1. Cullity, B. D., & Stock, S. R. (2001). Elements of X-ray diffraction (3rd ed.). Prentice-Hall.

2. Young, R. A. (1995). The Rietveld method. Oxford University Press.

I have now gone through the ICSD database (unequal ICDD). The narrow reflections (which you already have identified as higher orders (010) and (020) based on some ICDD/PDF entry) most likely correspond to the W-W distance resulting from W-O-W bridge due to corner-sharing octahedra (d approximately 3.8 Å; assuming that your data were collected with Cu radiation). A significant number of WO3-x structures are variants of the ReO3 structure having a pseudocubic lattice parameter of this 3.8 A. According to a couple of structures of WO3-x I have looked at now, one of these directions is retained as translation vector and usually ends up as shortest lattice parameter in the structure descriptions. It can in principle end up as a, b or c, depending on the choice of axes. Perpendicular you then have more complicated connectivities, including edge sharing of octahedra and pentagonal bipyramids around W. However, the 3.8 A remains as some lattice parameter! The more complicated structure motifs occurring perpendicular to the 3.8 A direction are then more prone to growth errors. Hence you have the narrow e.g. (001) and (002) or (010) and (020) and the rest gets strongly broadened. This is your broad reflections! Your task is now to go through the different structures available in the literature, simulate the diffraction patterns and look at what is additional to what is in your case the narrow reflections. Perhaps you find also some kind of review of the structure systematics of WO3-x.

Note that there are likely different series of structures which can be relevant and they occur sometimes under somewhat arbitrary names/formulas. There is the concept of chemical shear/twinning (Hyde&Andersson?) by which you in principle can generated infinitely many structures of arbitrary composition. In that case apparently quite different crystal structures can yield quite similar diffraction patterns. Superspace can then be used to work out the similarity and to work out the evolution of the diffraction patterns. Since I mention the ICSD (unequal ICDD) database: Not all interesting structures are there. Again, databases are mainly for inspiration, and they are full of error (although sometimes the also expose errors in the original literature)!

Ca5.40Mg0,6C6O18 = Ca0.9Mg0.1 CO3 = calcite with increased Mg content. The boundary value between magnesian calcite and calcite is not clearly defined. Sometimes 0.1 or even 0.25.

X-ray diffraction (XRD) is a powerful analytical technique used to study the crystal structure of materials. When a material is subjected to high temperature, it can undergo various changes in its crystal structure, which can be reflected in its XRD pattern.

Al2O3, also known as aluminum oxide, is a commonly used material in many industries due to its high melting point, excellent thermal stability, and good electrical insulating properties. When Al2O3 is heated to 1000°C, it undergoes a phase transformation from alpha-Al2O3 to gamma-Al2O3.

The crystal structure of alpha-Al2O3 is rhombohedral, while gamma-Al2O3 has a cubic crystal structure. This change in crystal structure results in a change in the XRD pattern of the material.

Before heating, the XRD pattern of Al2O3 typically shows sharp peaks corresponding to the rhombohedral crystal structure of alpha-Al2O3. After heating to 1000°C, the XRD pattern shows broader peaks corresponding to the cubic crystal structure of gamma-Al2O3.

Therefore, the XRD pattern of Al2O3 changes before and after heating to 1000°C due to the phase transformation from alpha-Al2O3 to gamma-Al2O3.

try this: https://www.profex-xrd.org/

more precisely here: https://www.researchgate.net/profile/Ahmed-Saeed-Hassanien-2/post/What-is-X-ray-Powder-Diffraction-XRD/attachment/59d64e6a79197b80779a7c1f/AS%3A492613493313536%401494459617709/download /B.+D.+CULLITY-Elements+of+X-RAY+DIFFRACTION-SECOND+EDITION.pdf

Dear Jaswant Hirwani ,

there are two aspects of your question;

a) XRD taken from the coating ( e.g. a (thin) film) on top of a substrate:

XRD peak intensity (height) increases with coating thickness up to about two 2 to three times the penetration depth of the x-rays in the coating material (theta dependent).

b) XRD taken from material behind the coating of thickness d:

x-ray attenuation of the coating will cause a reduction of the XRD peak height(s) from the material; with increasing coating thickness d the peaks will go down until they vanish in the noise. This will be achieved for d being equal to about two to three times of the penetration depth of the x-rays in the coating (also theta dependent).

For the meaning of x-ray attenuation and penetration depth you may have a look at the presentations listed in the publication section of my RG home page ...

Best regards

G.M.

Given the large peak width (100), I would think that doping with silver reduces the degree of crystallinity of the material.

Dear friend Matic Meglič

QualX is a well-known and widely used software for phase identification and quantitative analysis of XRD data. It is developed by the Institute of Crystallography - CNR in Italy and is available for free download. The software has a user-friendly interface and supports several data formats. It also allows users to customize various parameters and settings for data analysis.

It can be used for phase identification, peak profile analysis, and quantification of crystalline materials.

Here are the basic steps to use QualX for phase identification:

It is important to note that the accuracy of the phase identification results depends on the quality of the XRD data, the peak search method used, and the completeness of the reference database. Therefore, it is recommended to use high-quality XRD data and to update the reference database regularly.

Dear friend Nilabja Kanti Sarkar

Yes, crystallite size can also be determined by Transmission Electron Backscatter Diffraction (t-EBSD) in addition to X-ray diffraction (XRD). In t-EBSD, the crystalline structure of the material is studied using an electron beam instead of X-rays used in XRD. By measuring the intensity and width of the diffraction patterns obtained from the electron beam interacting with the sample, the size and orientation of the crystallites in the sample can be determined.

However, it should be noted that the crystallite size measured by t-EBSD may not necessarily match with the crystallite size measured by XRD, as the two techniques are based on different principles and have different resolution limits. Additionally, the choice of the technique to use for determining the crystallite size depends on several factors such as the type of material being studied, the required accuracy, and the available equipment.

The degree to which XRD can be used to clearly differentiate between different types of rocks and soil depends on a variety of factors, such as the complexity of the sample matrix and the mineralogical diversity of the sample. In most cases, XRD alone may not be sufficient to fully characterize a given sample, and other complementary techniques may be needed in order to gain a more complete picture of the sample's composition and structure.

Perhaps you ended up with galssy carbon with impurities? If you thint you are handling with pure carbon, compare with XRD of graphite or glassy carbon and also diamond. I can see quite a good deal of amorphous barckground, and the first peak almost coinciding with broad hump might mean avg. short range distance btween atoms is equal to some significant lattice parameter, giving credence to diamond cubic or hexagonal carbon structure.

Thank you, Sir. I will look into it.

I appreciate your positive responses to my question.

Modern Powder Diffraction ; B. Toby

Dear Dr. Gerhard Martens,

Thank you for sharing your valuable comment.

Dear Mohamed Ibrahim

As you read, you can get it on OpenCourseWare platform. only go to Google search and then write the name of the platform.

or you can open https://ocw.mit.edu/ .

or you can open https://ocw.mit.edu/course-lists/open-learning-library/.

Best regards

Thank you Sir Kaushik Shandilya. Really helpful outline sir.

Would like to ask more about Indexing peaks. The match that I am finding is not exact. It has lot more peaks than my structure. What should be done in such a situation. Please advise sir.

Thanks & Regards,

Prerana Loomba

Negative sign means absence of element (usually because of poor understanding of the method by operator). And "XRD analysis and the elemental mapping" usually cannot prove presence of an element. Use spectra to make a qualitative analysis before conducting a quantitative one.

Kaushik Shandilya Many thanks for your response. When I search for match data, do I have to select all elements in my MOFs? please

If the X-ray diffraction (XRD) peak position and width are the same, but the intensity of the peak is different, it could indicate a difference in the amount of crystallinity of the material being analyzed.

The intensity of an XRD peak is related to the number of atoms in the crystal that are capable of scattering X-rays. Therefore, a higher peak intensity indicates a higher number of atoms in the crystal, which could indicate a higher degree of crystallinity or larger crystal size. On the other hand, a lower peak intensity could suggest a lower degree of crystallinity or smaller crystal size.

However, it's important to note that there could be other factors that affect peak intensity, such as sample preparation, instrument settings, and data analysis techniques. Therefore, it's necessary to consider all factors and perform additional analyses to accurately interpret XRD data.

X-ray diffraction (XRD) is a technique used to determine the crystal structure of a material by analyzing the diffraction pattern produced when X-rays are scattered by the material's atomic lattice. The diffraction pattern consists of a series of peaks that correspond to different planes of atoms in the crystal lattice.

When there are variations in the crystal structure or lattice parameters, the position of the XRD peaks can shift to either higher angles or lower angles. This shift in the position of the peak is known as a shift in the "2θ" angle, which is the angle between the incident X-ray beam and the detector.

If the XRD peak shifts towards lower angles, it means that the lattice parameter of the crystal has increased or the crystal structure has expanded. This expansion can be due to factors such as the incorporation of impurities or defects into the crystal structure, or changes in the temperature or pressure of the sample. In other words, a shift towards the lower angle side indicates an increase in the unit cell dimensions.

On the other hand, if the XRD peak shifts towards higher angles, it means that the lattice parameter of the crystal has decreased or the crystal structure has contracted. This contraction can be due to factors such as the removal of atoms from the crystal lattice or the application of external pressure or strain. In other words, a shift towards the higher angle side indicates a decrease in the unit cell dimensions.

It is important to note that the shift in the XRD peak position can be very small, and may require careful analysis of the XRD data to detect. Additionally, other factors such as the quality of the sample preparation and the instrument calibration can also affect the position of the XRD peaks.

Simple software like Origin can be used for comparison.

Dear Alireza Badiei

Thank you for the detailed answer. So, in principle it's possible but challenging.

I'm actually not going to be a TEM operator in the future (I'm not planning to), so I'll not need to know all the experimental problems and considerations. I mainly wanted to know how much I can rely on the data that I see in the literature (I gave a specific reference to an article in the question).

It's good anyways to have general information about it, so thank you for your time.

XRD measurements with Rietveld analysis can be a reliable method for determining the weight fraction of carbon in steel, especially when compared to other non-destructive measurement methods. However, the accuracy of the results depends on several factors, including the quality of the sample preparation, the instrumentation used, and the data analysis procedures.

XRD with Rietveld analysis is a non-destructive method that provides a quantitative analysis of the crystal structure of a material, including the identification and quantification of the phases present in a sample. This technique can be used to accurately determine the carbon content in steel by measuring the lattice parameter of the iron-carbon phase and comparing it to a reference standard.

Other non-destructive methods for measuring the carbon content in steel include optical emission spectroscopy (OES) and X-ray fluorescence (XRF). These techniques are faster than XRD and can provide elemental analysis of the sample. However, they are not as accurate as XRD with Rietveld analysis in determining the carbon content, especially at low concentrations.

Destructive methods such as combustion analysis and gravimetric analysis are highly accurate but require the destruction of the sample, which is not always desirable or feasible.

In summary, XRD with Rietveld analysis can provide accurate and reliable results for determining the weight fraction of carbon in steel, especially when compared to other non-destructive methods. However, the accuracy of the results depends on several factors, and the choice of measurement method should be based on the specific requirements of the analysis.

For the simulation of the variation of lattice parameters with the pressure you must know the isothermal bulk modulus and their first derivative; then, use one of the well-known equations of state: Vinet, Murnaghan, Birch, etc. Once the lattice parameter as a function of the pressure were calculated, you can use Diamond, Power Cell, or much other available software for the simulation of the diffraction patterns.

Good luck

Kaushik Shandilya Thank you!

Hello,

The X-ray diffraction pattern of a material can reveal information about the crystalline/amorphous structure and phase composition of the materials. In the case of biopolymers, they typically show broad peaks due to the overlapping of different crystal planes within the polymer chains and also because of their semi-crystalline nature whereas, the carbonates, typically show well-defined and sharp diffraction peaks due to their highly ordered structure.

Thus, depending on the relative quantities of the two components and the level of crystallinity in each component, the diffraction spectra in a biopolymer-carbonate composite may exhibit both broad and sharp peaks. The peaks may also show shifting or broadening due to the interaction between both components in the composite. Based on this spectral analysis, one can determine the information regarding the phase composition and crystalline structure of the material.

Hope this information might help you in your XRD analysis.

Dear Wenqiang Xiang ,

You are correct that a cubic structure should have four equivalent (100) planes. However, when performing a phi scan with an incident X-ray beam perpendicular to the (111) plane of a cubic Si substrate, you would only observe three peaks for the (100) plane at 120-degree intervals.

This is because the (100) planes are rotated by 45 degrees with respect to the (111) plane, so the X-ray beam will diffract from each (100) plane at a different angle, resulting in three distinct peaks in the phi scan. These peaks will be separated by 120 degrees because the (100) planes are oriented at equal angles with respect to the (111) plane.

So in summary, you should expect to observe three peaks in a phi scan of the (100) plane of a cubic Si (111) substrate, each peak appearing at 120-degree intervals.

Dear David Hu ,

There could be several reasons why equivalent Bragg peaks in single-crystal neutron scattering or X-ray diffraction have significantly different intensities. Some possible reasons are:

In your case, it's possible that the difference in intensity between the (2,0,6) and (0,2,6) peaks is due to anisotropy in the crystal structure, while the similarity in intensity between the (2,0,6) and (-2,0,6) peaks could be due to the crystal's symmetry. However, without additional information about the crystal structure and the experimental setup, it's difficult to say for certain what the underlying cause of the intensity difference is.

It's Scherrer equation only and erroneous to call it Debye-Scherrer as mentioned by Alan F Rawle. Please see following article for detail:

The amount of sample required for SEM, EDS, XRD, FTIR, and TGA analysis of carbon nanotubes will depend on the specific experimental conditions and the sensitivity of the instruments used,

The specific amount of sample required may vary depending on the specific experimental conditions and the sensitivity of the instruments used.

Dear Mahdi Salimi

I did some research. There could be several reasons why cementitious products observed in SEM micrographs may not be detected in XRD analysis, even though both techniques are commonly used to study cementitious materials:

You can refer to our work, in which we have defined the LiBH4-LiBr phase diagram, for the identification of the phases. You can then find the cif file of the hexagonal LiBH4 and modified, inserting also the Br- anion inside the structure. There are all the indications needed here:

JCPDS does not exist. Now it is ICDD (International Center for Diffraction Data). It's commercial. Data file(s) are not freely downloadable. To get access, subscription/membership/etc might be required.

I do not know which data file(s) you need, but references from the literature can be used to support your results. Also, labs specialized in XRD may help with data files and analysis, since they may have access.

There are many discussions and answers on this topic on RG, that might be helpful. See below:

Residual stress in a material can be determined from XRD data by measuring the lattice strain induced by the stress. The lattice strain can be calculated using the Bragg equation and compared to the strain-free lattice spacing to determine the residual stress.

Here are a few references that discuss methods for determining residual stress from XRD data:

Determining the crystal structure and orientation of polycrystalline materials can be challenging, but here are some steps that you can follow using both TEM and XRD:

It's important to note that this process can be iterative and may require multiple iterations to refine the structure and orientation. Additionally, if the material has a unique crystal structure, it may be necessary to use other methods such as electron diffraction or synchrotron X-ray diffraction to obtain a more accurate determination of the crystal structure.

Hello, Even I am looking for this answer. Can anyone please help with the ICDD number of PCL.

Dear Sanjeet Kumar Paswan ,

I think it is due to historical reasons.

Reading of angles in degree(s) is more catchy than in radians; at least for me...

Best regards

G.M.

Saikat Saha The end application(s) will dictate those properties that are important (Product Performance Predictors or Critical Quality Attributes). For example, in catalysis the specific surface area may be a vital property. This also may be an important property for moisture uptake. Start with the data sheet (for example attached) and see what the manufacturer has measured or defined.

Dear Ma. Flynne Dagalea

Morphology, as seen, can be identified as spherical with defects. However, one important noticeable point is Packing Density. It's very well with the above image, and the material should be having good charge transfer properties.

Hi Shoaib Ajmal,

What kind of a peak mismatch is it exactly? If there is a consistent 'constant' shift of all the peaks (to the left or right) compared with the reference, then it's simply a 'zero shift' (meaning your 0 point on the x-axis is misplaced in the process of digitizing your data) and this you can simply manually zero shift (i.e. add or subtract some value from the entire 2theta column) by the right constant value to arrive at a match with the standard.

Otherwise, it could mean that your sample is not pure and there are foreign ions present in your structure (e.g. your sample is doped with something else) or it could even be that you have synthesized a different phase.

Only more specific details can help us understand the problem.

Best regards,

Jamal

With EDS make spot analysis (not maps), it will clarify the picture.

I would recommend GCD kit for plotting various geochemical plots.

The choice of the angular range depends on your compound and also on the configuration of your instrument. For inorganic materials we do not expect diffraction peaks at low angle, so in general it is sufficient to start from 10°. If you have an organic material, suc as a drug, it could have diffraction peaks at lower angle, so we can start at about 5° or lower. You can start near zero to analyse thin films, working with the grazing angle mode.