Software for determining the thermal expansion tensor and the graphic representation of its characteristic surface (theta to tensor-TTT)

Abstract

A software is developed for determining the parameters of the thermal expansion tensor of the crystals of any system by a set of experimental diffraction data received using X-ray, synchrotron and other radiations at various temperatures. An algorithm is realized which allows carrying out all calculations from the experimental determination of the Bragg reflection angles to the calculation of the parameters of the thermal expansion tensor of the crystals, including the orientation of the tensor axes with respect to the crystallographic axes. The drawing of the 3D characteristic surface of the tensor and its 2D sections is also provided. The software is aimed at studying the anisotropy of the thermal expansion of the crystal materials and phase transitions, as well as revealing the mechanism and nature of the thermal behavior of substances.