“DistorX” program for analysis of structural distortions affecting X-ray diffraction patterns

• Published in: AIP advances Vol. 8; no. 10; pp. 101334 - 101334-6
• Main Authors: Kalinowski, L., Goraus, J., Ślebarski, A.
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 01.10.2018; AIP Publishing LLC
• Subjects: Computer simulation; Crystal structure; Crystallography; Diffraction; Diffraction patterns; Distortion; Electronic systems; Ions; Phase transitions; Superlattices; Unit cell; X-ray diffraction
• ISSN: 2158-3226; 2158-3226
• DOI: 10.1063/1.5042654

For the purposes of research on strongly correlated electronic systems (SCES), a computer program, DistorX (Distortion or X-ray diffraction patterns), was created. The program is an interactive Jupyter notebook for simulating the effects of structural distortions on X-ray diffraction patterns. The program is designed to be universal, in that it may be successfully applied to a variety of structures. In previous reports, a structural transition from a cubic phase of Yb3Rh4Sn13 – type to the superlattice variant was been observed at 160 K for a series of skutterudite-related Ce3M4Sn13 compounds, where M = Co, Ru or Rh. In this work, we use a specialized build of DistorX to simulate the low-temperature X-ray diffraction patterns of a distorted unit cell. The method described here obtains simulated XRD patterns from the atomic positions and permits investigation of crystal structure without imposed symmetry operations. We further indicate the crystallographic plane in which the distortion occurs, and explain the possible origin of CDW in these materials.