How to calculate lattice constants from XRD data using origin

[@ANILVERMA-zu1cb]

Sir your video helped a lot in my research; please suggest the procedure to get database for JCPD software and also provide a video how to use it to get miller indices, if possible.

[@SAYPhysics]

Thanks Anil. For the JCPD card, you'll require a database. Some database (elementary XRD analysis) are available for free while some database (Professional XRD analysis) including WinXPow, Highscore etc....I can workout your suggestion....

[@ANILVERMA-zu1cb]

@@SAYPhysics Yes sir, please provide a trusted link to download the same.

[@SAYPhysics]

Please visit this link prism.mit.edu/xray/oldsite/resources.htm which has many resources for XRD, software, tutorials etc...

[@NaseemKhan-hl3jh]

@@SAYPhysics

[@SAYPhysics]

@NaseemKhan-hl3jh Yes

[@MariaFigueroa-ny7rw]

Hi! I'm a Ph.D. student with a Biology background current exploring nanoparticles for cancer treatment. With this video I just understood how to analyze my XRD data of my nanoparticles. You are a life saver! Thank you so much!

[@SAYPhysics]

Thanks for the appreciation dear. Your beautiful words means a lot to me. In the same playlist, there are a dozen videos on XRD which discuss various aspects of XRD. I'll appreciate to share these videos in your circle, so that others are also benefitted. Thanks 👍

[@aaclassroom]

We are blessed with a teacher like you. Thank you sir

[@SAYPhysics]

So nice of you

[@chandragowthami8633]

Thank you so much for your clear explanation,it helped a lot in my research work,i am chemical engineer and do not have idea about all these however Ur videos are helping in understanding all basics.Keep doing

[@SAYPhysics]

Thanks for the appreciation dear and your encouraging comments will help me in continuing these effort's.

[@xemusfilipe]

Thank God i've found your video, teacher! It saved me! haha

[@SAYPhysics]

Glad I could help! Thanks

[@kunsahaho607]

Thank you nice explanation,i downloaded it for my research works

[@SAYPhysics]

Thanks dear

[@akshaypatel-01]

Thanks for video sir it's very helpful for students

[@SAYPhysics]

Thanks for the appreciation dear

[@DavidSilva-xc7wl]

Many thanks for this very useful content!

[@SAYPhysics]

You're welcome dear ❤️

[@keval3865]

Very informative Video. Thank you so much, sir.

[@SAYPhysics]

Thanks for the appreciation dear 😊

[@afnanbakht]

beautifuly explained sir...hatts off to u

[@SAYPhysics]

Many thanks for the appreciation dear 😊. Share it please to your big number of audience 😊

[@정우현-j8d]

Thank you sir. It helped me a lot.

[@SAYPhysics]

You're welcome dear

[@hashirparappan144]

very much helped for my research

[@SAYPhysics]

Good to know. Thanks

[@thanakitkittitdethiran839]

Thank you, my life saver.

[@SAYPhysics]

Great to hear! please share it with others in your access. Thanks

[@gajanandongare923]

Very nice lecture,💐💐

[@SAYPhysics]

Thanks dear

[@Valkaipadasalai]

Thank you very much sir

[@SAYPhysics]

You're welcome dear

[@graciasporverelvideo]

Thank you sir!

[@SAYPhysics]

You're welcome dear

[@maliheghafari2979]

Thanks for this video. Would you please let me know the name of the equation used for lattice constant calculation? We find d from Bragg's equation, but I don't know the name of the equation for the lattice constant. Also, the equation for lattice starin is Williamson Hall, but again, I don't know the name of the equation for dislocation density.

[@SAYPhysics]

Thank you for your comment! For calculating the lattice constant, we use Bragg's Law to find the d-spacing, and then the lattice constant can be calculated using the appropriate formula depending on the crystal system (e.g., cubic, tetragonal, hexagonal). The formula involves the Miller indices (h, k, l) and the d-spacing and bears no specific name. For dislocation density, we typically use the formula involving the average crystallite size and microstrain obtained from the Williamson-Hall plot. This relationship helps in understanding the defect structure in the material and I will again say that it is too bearing no specific name.

[@akilathirupathi5576]

Sir, your video helped i my research work, please provide, i need how to draw a MIS structure diode video. Thank you so much

[@SAYPhysics]

I'm glad my video helped with your research! I don't have any tutorial on the requested topic. To add to your question, draw a rectangle for the semiconductor substrate (silicon), add a thin layer on top for the insulator (silicon dioxide), and then add a layer above that for the metal contact. Label each layer and add electrical contacts to the metal and the substrate. Thanks for the suggestion though!

[@Coco-so1dh]

Thank you very much Sir!! This video is very helpful to my work. But can I ask one question? I'd like to ask about the values in Excel Template you uploaded. For tetragonal case, it was set a=b=18.2 and a=b=18.44 for each case. Can you explain how you set this values and why these are different?

[@Coco-so1dh]

Also, how did you derive the c value written as 10.78?

[@SAYPhysics]

Thanks for the appreciation dear 😊. The values in template are put either directly from the literature or calculated in the template based on the input from the data. When you click a cell, in the template, it shows all the calculatelions behind it. Thanks

[@Karthik-xy5lw]

Hi sir,thanks for your wonderful video plz make a video for monoclinic crystal system

[@SAYPhysics]

Thanks for the appreciation dear. For any other structure, follow the same steps by incorporating some data for the specific structure from literature.

[@cesarenriqueolivacalderon3743]

Hello! Thank you so much! How do you deduce the ecuation for distance dhkl in minite 1:46? :)

[@SAYPhysics]

Thanks for the appreciation dear This equation is easily available in the literature. You can find it in the basic solid state physics books. Thanks

[@yuvashri9221]

Can you also add excel sheet for calculation lattice parameters for hexagonal crystal structure sir?

[@SAYPhysics]

Based on the provided template, you can make your own with the following details. In a hexagonal crystal system, the interplanar spacing d(hkl) is given by the formula: d(hkl) = 1 / sqrt( (4/3) * ( (h^2 + hk + k^2) / a^2 ) + (l^2 / c^2) ) Where: h, k, l are the Miller indices of the plane, a is the lattice constant in the basal plane (the ab-plane), c is the lattice constant along the c-axis (the vertical axis). This equation accounts for the hexagonal symmetry, where the lattice constants a and b are equal, while the c-axis can be different. Thanks

[@yena818]

Can you pls explain why you choose the peak hight for 2 tetha

[@SAYPhysics]

Sure, I'd be happy to help clarify your question. Could you please specify the timestamp in the video where you're confused about choosing peak height for 2 theta? This will enable me to provide a more accurate and detailed explanation. Thanks for reaching out!

[@asadmiraman]

Sir from where we get jpcds card for composite materials? How can we calculate the peak miller indeces for a composite graph like polymer and TiO2 blend graph?

[@SAYPhysics]

For the JCPD card, you'll require a database. Some database (elementary XRD analysis) are available for free while some database (Professional XRD analysis) include WinXPow, Highscore etc....

[@mehranalam1274]

Nice video sir , by following the method in the video. In my case for tetragonal structure the constant a and c value are closed with JCPD card only for highest peaks. But for small peaks the percent error is too much.

[@SAYPhysics]

It's right then. However, if small peaks aren't matching with the JCPD card, then you may have new phases. Thanks for the appreciation.

[@mehranalam1274]

@@SAYPhysics thanks sir , which one result is more accurate JCPD card or from origin. If JCPD card values are corrected why we use origin to calculate.

[@SAYPhysics]

JCPD card is based on someone else samples/data, while your data is in origin. Thanks

[@sivarao7126]

Sir, actually we are having d-spacing, 2Theta from JCPD cards right. Then why to use origin and all stuff?

[@SAYPhysics]

On one side, the tutorial is teaching the calculations behind the JCPD card, while on the other side, it provides parameters to calculate further unknown. Thanks

[@siddigmohieldein7285]

Thank you for this very useful content, very clear , however I confused about the angle a littile its in degree or radian?

[@SAYPhysics]

Thanks for the appreciation dear. The angle is in degrees but Excel calculates it in radian. So we calculate it twice in radian to have it in degrees. Thanks

[@TheInspiry]

Hello sir, could you let me know how you determine the h,k,l value in the excel file? If my sample is newly synthesized product, can I use the XRD standard?

[@SAYPhysics]

I have taken the hkl directly from the database through matching. However, you may drive them through basic equations of materials science. For an unknown or newly synthesized materials a lot of data is required which come from many such characterizations. One technique's data can't be trusted. Thanks

[@douniahamdi14]

in the case of the tetragonal structure can we calculate b constant and deduce a constant from the fact that a=b using (hkl)==) (0 2 0) ?

[@douniahamdi14]

I have another question, did you calculate the lattice constants for a single plane (hkl), i.e. did you not calculate the average lattice constants? If so, why don't we do the same thing in the case of a cubic structure? why do we calculate the average lattice constant.

[@SAYPhysics]

Yes Dounia, you can calculate provided you have the right relation for the tetragonal structure. Thanks

[@SAYPhysics]

As you know, in cubic structure, all sides are equal and we have more freedom to go for an average value. While for other structures, we should have average value, but due to limitation of calculations, we go for single values. Thanks

[@douniahamdi14]

@@SAYPhysics thank you sir for your highlights, could you please do videos about reitveld refinement??

[@SAYPhysics]

I'll try, IA. Thanks

[@alfredosepulveda8121]

How Can i find lattice constant and Miller indices if the problem gives me only angles of diffraction and lambda?

[@SAYPhysics]

In the literature, for your specific structure, you can find a formula for such calculations. Thanks

[@faezehalijanfarzadlahiji8536]

I appreciate your help. Is there any file for Monoclinic, that you can share please!

[@SAYPhysics]

Thanks for the appreciation dear 😊 Please send me an email at [e-mail], I'll search and share with you. Thanks

[@biswanath3871]

Sir from where I can get Jcpd file of my compound NiCO2O4

[@SAYPhysics]

You can get it from any XRD analysis software with a database like WinXPow, Xpert High score etc. Thanks

[@djafarrabah742]

hi and thank you for this fruitful video, this for the cubic system, what about hexagonal system ? can you help me please? thank you

[@SAYPhysics]

Procedure is the same while for the specific structure you can adopt values from the literature. Thanks for the appreciation

[@asadmiraman]

For unknown material how we calculate miller indeces from origin graph?

[@SAYPhysics]

Not from the Origin graph, but from basic solid-state physics, you can calculate the planes from which you can get reflections....

[@asadmiraman]

Sir I have graphs of semicrystalline nature having 3 peaks but does not know how to calculate its peak millar indeces. Sorry sir for your time.

[@SAYPhysics]

@@asadmiraman send me your data at [e-mail], as I get in to my office, I'll check it with Highscore Plus...Thanks

[@asadmiraman]

Thanks alot Sir

[@sangeethau5508]

Which app you use for take xrd peak values

[@SAYPhysics]

I use WinXPoW and Xpert Highscore. Thanks

[@navdeepsharma2102]

very nice ..sir.. sir plz tell if i have no jcpd data then how i can do the calculation

[@SAYPhysics]

If you don't have the jcpd card, then you'll have to do so many calculations manually, like the hkl, d spacing, lattice constants, structure and form factor etc. Equations for such calculations are available in the literature. Thanks for the appreciation dear

[@Mandy-o5w]

can you tell me how to find out lattice constant for monoclinic crystal

[@SAYPhysics]

You'll have to use the monoclinic related relations as follows; The monoclinic crystal system has three unequal axes, with two axes that intersect at an oblique angle, and a third axis perpendicular to the plane of intersection. The lattice constant formula for the monoclinic system can be expressed as: a = √(b₁² + b₂² + b₃² - 2b₁b₃cos(β)) where a is the length of the unique axis, b₁, b₂, and b₃ are the lengths of the three lattice vectors, and β is the angle between b₁ and b₃. The hkl plane indices for the monoclinic system can be determined using the following relation: hkl = {h, k, l} where h, k, and l are integers that represent the intersections of the plane with the a, b, and c axes, respectively, and are related to the interplanar spacing d(hkl) by the formula: d(hkl) = 1/√((h/a)² + (k/b)² + (l/c)² - 2(hk/ab)cos(β) - 2(hl/ac)cos(γ) - 2(kl/bc)cos(α)) where α, β, and γ are the angles between the b and c, a and c, and a and b axes, respectively.

[@kholoudalharbi1151]

Thanks from deep my heart on this vedios .. i need some help .. how i can convert from text to asc format ?

[@SAYPhysics]

Thanks for the appreciation dear. In the very first video in the OriginLab tutorials playlist, you can find it. The link to the video is kzbin.info/www/bejne/fWPHi4yvjq5rZs0

[@jasiras.v.3698]

in my data a single peak have 2 h,k,l values. then how i can calculate d spacing?

[@SAYPhysics]

Principally, there's should be one set of hkl for each peak. If not, there may be many reasons associated with such a situation. Either you have overlapping peaks, which needs deconvolution or the actual identification is difficult and need refinement. There's also a possibility of equivalent set of planes. You may go for small step size during characterization or Rietveld refinement on existing data. Thanks

[@jasiras.v.3698]

@@SAYPhysics i got h,k,l from jcpds which show exact same peak with different h,k,l values

[@SAYPhysics]

They're equivalent planes then.

[@jasiras.v.3698]

@@SAYPhysics ok

[@jasiras.v.3698]

@@SAYPhysics then how can we find out lattice parameters? which h,k,l value should we take ?

[@chiranjitchaliha5318]

How to find the lattice parameters for a mixed phase

[@SAYPhysics]

Calculating lattice parameters from XRD data for a mixed phase involves additional steps. You'll need to perform phase analysis to identify the different phases present in your sample. Once you have that information, you can use specialized software or equations to determine the lattice parameters for each phase. Rietveld refinement is one of the best way to know these parameters. Thanks

[@chiranjitchaliha5318]

Thank you very much sir...i thought of rietveld refinement thanks for the confirmation

[@SAYPhysics]

You're welcome dear

[@neethurp3128]

How Will you find the lattice parameters of monoclinic structure

[@SAYPhysics]

Method is the same. You put the monoclinic equation in the provided Excel file. Thanks

[@neethurp3128]

@@SAYPhysics how beta is calculated

[@SAYPhysics]

Please watch this video to understand the value of beta. Thanks kzbin.info/www/bejne/oouUh3iJgKergbs

[@MuhammadImran-nd5tv]

Very nice presentation. Could you please share Xcel file for calculating constant s

[@SAYPhysics]

Thanks for the appreciation. The link to Excel file is available in the video description.

[@omsri-science]

A great explanation. Thank you so much. I have a doubt, how do we alter the calculations if we have a zinc-blende structure?

[@SAYPhysics]

Thanks for the appreciation dear. For the zinc-blend structure, you'll have to find out its specific equation from the literature. Thanks

[@omsri-science]

@@SAYPhysics Alright, I'll surely do it. :)

[@SAYPhysics]

Great. Thanks

[@kloganathan8734]

in XRD refinement how to convert dat file in otherway

[@SAYPhysics]

See this video please. Thanks kzbin.info/www/bejne/qGKofIWci5mNiMk

[@sedoogbor712]

Please what type of origin are you using? Am using origin 8 and it's not working, please help

[@SAYPhysics]

I'm using 2018 version. It's after 9.5. What issue you're facing?

[@kalaiyarasu8107]

How to do for Hexagonal System?

[@SAYPhysics]

Just use the formula for the hexagonal system and follow the tactics I did for orthorhombic structure. Thanks

[@techeaner]

what the error is representing?

[@SAYPhysics]

Error is representing the uncertainty in the measurements. Thanks

[@muhammadnisarqasim636]

how to find the lattice constants of monoclinic structure.

[@SAYPhysics]

You can follow the same procedure by incorporating some values for the specific structure from literature. Thanks

[@Stefan-zo5vz]

Is it possible to calculate by this method the lattice constant of hcp structures?

[@SAYPhysics]

Yes, provided you use the right structural equations. Thanks

[@biraj2291]

Hello can you please provide me xlsx file for LATTICE CONSTANTS for HEXAGONAL system?

[@SAYPhysics]

Its download link is available in the video description. Thanks

[@biraj2291]

@@SAYPhysics i mean for hexagonal

[@faheemwani1996]

sir how to calculate lattice parameter of composite film with different concentrations of doping

[@SAYPhysics]

The lattice parameters are usually not changed with the dopant concentration. The lattice parameters are as per nature of the material. Thanks

[@faheemwani1996]

@@SAYPhysics but sir the graph shifts after doping of other materials

[@SAYPhysics]

Yes, lattice distortions cause this shift. Thanks

[@faheemwani1996]

@@SAYPhysics then how to calculate these lattice parameter

[@SAYPhysics]

With rietveld refinements you can calculate the lattice parameters. Thanks

[@jatinnama8522]

The question is how do you know that it is orthorhombic without watching ICDD data?

[@SAYPhysics]

You're right that for avoiding many calculations, we take help from pdf or icdd cards. However, if an icdd cards aren't available, how we decide one? That's after many calculations available in the literature. Thanks

[@jatinnama8522]

@@SAYPhysics sir let me say i have a monoclinic compound and i don't have it's icdd data or any other raw file. so is it possible to tell that this is monocline just by looking at miller indices and xrd data

[@SAYPhysics]

Yes. From all the parameters like lattice constants, diffraction planes, form and structure factors, interplanar distances etc. We decide about its structure. Thanks

[@RahulSingh-ry9ht]

Wow wow wow and wow

[@SAYPhysics]

Thanks dear

[@zixiongsun6055]

Dear friend, could you please tell some details of how to put the formula in the Excel file? Thank you very much.

[@SAYPhysics]

I have already uploaded the Excel file, whose downloading link is given in the video description. So you don't need to enter any formula yourself. Thanks