Yes, it is possible to simulate XRD patterns for materials at different pressures using software tools such as FullProf Suite, which can simulate X-ray and neutron powder diffraction patterns for various crystal structures under different experimental conditions, including pressure.

Here are the general steps to simulate an XRD pattern for a material at different pressures:

Note that the accuracy of the simulation depends on the quality of the crystal structure data and the accuracy of the experimental conditions input into the software tool.

It's also important to note that some materials may undergo structural phase transitions under high pressures, which can result in significant changes in their XRD patterns. In such cases, it may be necessary to refine the crystal structure parameters and/or perform additional experiments at different pressures to accurately simulate the XRD pattern.

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 some feedback, please refer to the latest preprint article at link DOI: 10.13140/RG.2.2.27720.65287/3