I want to built a model crystal (if possible with strain) and then find its simulated XRD pattern using X'Pert HighScore plus software. I think this is possible but I don't know how to do it. Please any Idea?
Thank you in advance for your kind suggestion
Hello Endale Abebe Gudeta
With VESTA, you can make a crystal structure and simulate its powder pattern. I don't know how to model a strain in crystal, but if you find out, please let me know.
Sincerely,
Ricardo Tadeu.
It is possible to calculate the powder diffraction pattern of the crystal structure in CCDC Mercury. I used PowderCell for structure building and powder diffraction verification. In both software you can change parameters that affect the calculation of diffratograms. In Mercury there is also a tab called "Preferred Orientation".
A measured diffractogram can be read with PowderCell. Here you can compare the measured and calculated diffractograms. Unfortunately you have to convert the data from X'Pert HighScore to another format.
Good luck.
Thank you Dr. Armand Budzianowski for your kind suggestion, I will consider the software you mentioned if I can't find the simulated intensity profile using X'Pert HighScore Plus.
Thank you Dr. Sameera S, but my intention is to do the reverse of the process you mentioned.
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