Most of the crystallographic data are in the form of CIF file. I suppose that you have such a file. You can download the applet reciprOgraph on the web

http://escher.epfl.ch

upload your CIF file and click on Powder diffraction. That's it.

If you don't have a CIF file, you can download another applet crystalOgraph to create it. Introduce your lattice constants and possibly your symmetry and export the corresponding  CIF file. Use the above applet to create your powder pattern  

For a known crystal structure, you may find the answer from the textbook. The main steps are:

     a). Calculating Structure Factor. The information needed to be input is atom type, atom site (x,y,z) in a unit cell and corresponding atomic diffraction factor f as F= Σ f e2π i (hx + ky + lz). A rough estimation of the intensity  I could be given as F2. Here is an example. http://pd.chem.ucl.ac.uk/pdnn/diff2/structf.htm

     b) . To calculate the measured x ray intensity, you may also need to include the information about Multiplicity due to the symmetry, polarisation factor, lorentz factor, absorption factor , possible the temperature effect, texture, grain size, defect structure etc. The software PowderCell by W. Kraus & G. Nolze would be helpful. You may connect Dr. Gert Nolze in this Reargate for the latest software. Or download from http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html 

Most of the crystallographic data are in the form of CIF file. I suppose that you have such a file. You can download the applet reciprOgraph on the web

http://escher.epfl.ch

upload your CIF file and click on Powder diffraction. That's it.

If you don't have a CIF file, you can download another applet crystalOgraph to create it. Introduce your lattice constants and possibly your symmetry and export the corresponding  CIF file. Use the above applet to create your powder pattern  

What about CrystalMaker along with CrystalDiffract? I haven't used it yet but I think it can serve the purpose. 

CrystalDiffrat and CrystalMaker are commercial products and not free contrary to the applets

Yes, CrystalDiffrat and CrystalMaker are commerical products, they can make pretty plots, however, for such a kind of problem, it has several free software to solve it, such as PowderCell

the best way to use the powder cell software:

http://www.ccp14.ac.uk/tutorial/powdcell/

You could also use Tom Speck's excellent tool PLATON which calculates simulated powder patterns from CIF or RES files ( http://www.cryst.chem.uu.nl/spek/platon/pl000111.html ).

However, i agree with Gervais Chapuis: it is far easier to use the Java-based tools reciprOgraph and crystalOgraph ( http://escher.epfl.ch/applets/ ) mentioned above. The only problem with these applets is that Java is blocked in several browsers/operating systems.

Sabino is right. But in most cases, one can avoid the problem by downloading the applet (see at the end of the page) and run it locally.

The applets will soon be upgraded to avoid the problem 

By the way, all the applets ( http://escher.epfl.ch/applets/ ) on EPFL web site and the e-Crystallography course ( http://escher.epfl.ch/eCrystallography/ ) are, to my knowledge, the easiest tools to learn crystallography.

Together with a good textbook, of course.

On OS X I have overcome the problem by adding the address "http://escher.epfl.ch" to the exception site list (i.e., the list of allowed sites) in the Java Control Panel. I guess this would work also on Windows.

thanks for the tip !

You can also use the Visualizer tool in the Inorganic Crystal Structure Database (not free) or Mercury (you can download for free at http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/Mercury.aspx ) as long as there is a cif file for the structure you wish to theoretically reproduce as a powder pattern.

Lazy Pulverix is another option (also included in the WinGX package).

you can add Vesta as a free software running on many platforms

http://jp-minerals.org/vesta/en/

why not use crystalmaker and crystaldiffraction

Is there any way to simulate XRD for a nanocrystals  taking similar crystal structure of other reported nanocrysatls and replacing their elements with my element of interest? 

The XRD data I have got shows signature of lattice strain and change in lattice parameters compared to the corresponding JCPDS file. Is it possible to draw the distorted lattice structure from the .RAW file in Crystal Maker?

VESTA has a problem when you convert a unit cell to a supercell and standardalize it. When you go to compute the XRD parameters, Miller indices and the related peaks are inconsistent.  

Thank you for wonderful idea  

New versions of the applets mentioned above can be found at 

http://escher.epfl.ch/new_website/

Dear Gervais Chapuis,

Can you tell me how to save the entire spectrum using recipr0graph ?

Thanks

You can use GDIS.

http://gdis.sourceforge.net/

Project Mercury works

Gervais Chapuis is it possible to export the diffraction pattern generated using reciprOgraph in xy or dat or some other file format which is compatible with Origin?

Mercury (from CCDC) is best and reliable. Provides publication quality theoretical data. Here, the data files can also be exported in the form of txt or dat format which can be plotted later in excel/grace/other general plotting software.

For hkl simulation, a simple tool is Crystalsim.

https://sourceforge.net/projects/crystalsim/