2
$\begingroup$

I am currently preparing XRD experiments for an epitaxial thin film on a silicon wafer. I am looking for software (Win oder Mac) to calculate the reciprocal lattice from the cell parameters and visualize it.

I already tried out Mercury and Diamond, but these programs only offer simulation of the corresponding powder patterns, not calculation of the reciprocal lattice.

I don't have access to Mathematica or MATLAB, so recommendations for standalone software would be appreciated.

$\endgroup$
2
  • 1
    $\begingroup$ If you would know how to do it using Matlab, you could try using GNU Octave. $\endgroup$ – tpg2114 Apr 4 '15 at 19:49
  • $\begingroup$ And of course, Python with scipy, numpy and matplotlib -- again, if you already know how to do the calculations and you are not adverse to writing your own code to do it. $\endgroup$ – tpg2114 Apr 4 '15 at 19:51
1
$\begingroup$

+1 for python, scipy, numpy. The other advantage is that it does scripting so if you have to do this for many experiments, you'll be able to do the whole directory, rather than just one at a time.

$\endgroup$
1
  • $\begingroup$ Thank you for your answer. I have next to no experience using Python, could you suggest a starting point? Would you recommend starting with an integrated solution like Python(x,y) or just using the command line program? $\endgroup$ – Christoph Apr 5 '15 at 12:38
1
$\begingroup$

Two programs that can do the job are: XCrySDen (free) and Material Studio (commercial). I think the MS visualizer is free.

For XCrySDen and the other software you might need to convert from one format to another. For instance from .cif to .struct or .xyz, you can find scripts online to help you do the format conversion and then use the software to visualize your structure and generate your reciprocal lattice.

$\endgroup$
0
$\begingroup$

You can use http://calistry.org/viz/direct-and-reciprocal-lattice-visualizer

It's Online and its easy to use!

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.