I have XRD plots for a substance at 10 GPs pressure. I want to compare the data I got to the theoretical XRD pattern at that pressure to see if my peaks line up with the established literature. I know how to use VESTA to generate the pattern at different energies but I need to do it for different pressures to compare the peaks.
I do have the cif file.
CHATGPT did not help me so I would appreciate any help.
Maybe you ask your supervisor instead of CHATGPT....
Comparison can be done with simple software like with Excel or Origin. There is also plenty of software which gives you simulated diffraction patterns for a given wavelength/energy in the case of angle-dispersive measurement. Vesta also can export simulated patterns. I however always recommend performing Rietveld-like refinements to obtain quantitative information.
I coincide with Dr. Leineweber answer; however, I would like to add that 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
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.
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