So I want to calculate the crystal under high pressure by castep materials studio and I want to see the structural phase transition of this crystal of different pressures so I should to compared XRD of different pressures to see if I will get some changement or not but when I did it I got the XRD of different pressures was made a translation of X-Ray without any changement of the pics. So I don't know if my calculation steps were wrong or something else. Because I tried to figure in the first geometry optimization of different pressures (stress) by tools Castep then I calculated by forcite tools to get the XRD in the same pressure of geomOpt.
someone help me, please.
It's quite difficult to answer this question without more details, so instead let me ask you some questions:
1. What are the two phases you're trying to simulate?
2. What should the transition pressure be? (You can compare the free energies to determine this, or use the gradient of the common tangent on an E vs V curve)
3. Have you constructed a cell which is commensurate with both phases?
4. Have you broken the symmetries of the cell correctly so that the forces are non-zero?
All the best,
Phil
(CASTEP developer)
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