Seminarium "Modeling of Complex Systems"

In studies of the crystal structure of materials using X-ray and neutron diffraction, one sometimes observes a significant variation in the widths of diffraction peaks. Two methods for the quantitative description of this distribution will be discussed.The first is a statistical approach — the so-called Anisotropic Peak Broadening Model [N.C. Popa, J. Appl. Cryst. 31, 176 (1998); P.W. Stephens, J. Appl. Cryst. 32, 281 (1999)].The second method involves constructing a crystal structure model with a symmetry different from that initially assumed.Both methods will be illustrated with examples from studies of several materials, such as chromium [Physica B 530 (2018) 183–190], oxides Fe₂O₃, Cr₂O₃, Ti₂O₃, Al₂O₃, V₂O₃ [Acta Cryst. B 74 (2018) 660–672], rutile TiO₂ [J. Phys. Chem. C 127 (2023) 19240–19249], and PbO₂ [Phys. Rev. B 103 (2021) 064109].

The seminar will be held in hybrid mode: in room 1.40 (FUW, Pasteura 5).During the seminar the coffee and cakes are provided. Join Zoom Meeting
https://uw-edu-pl.zoom.us/j/96378632993?pwd=MVgdPR80oKaE4pjLufb2NCtg6ql4Ax.1
Meeting ID: 963 7863 2993
Passcode: 569551