PyQCstrc.ico: a computing package for structural modelling of icosahedral quasicrystals.

Tsunetomo Yamada

doi:10.1107/s1600576721005951

Abstract

The atomic structure of quasicrystals (QCs) is described as a section of a higher-dimensional structure that consists of a periodic arrangement of occupation domains (ODs). Determination of the shape of ODs and their partitioning is crucial in the structural analysis of QCs. However, owing to the complicated shape of ODs, building the initial structure model requires a great deal of time and effort. Thus, a computer program for building structure models of QCs is needed. Presented here is a Python3 package for structure modelling of icosahedral QCs.

Highlights

Quasicrystals (QCs) are long-range-ordered materials that generate self-similar diffraction patterns related to their scale incompatible with translational symmetry (Shechtman et al, 1984; Levine & Steinhardt, 1984)
This contains several programs which can be utilized for the direct method (Takakura et al, 2001), structure refinement, generation of atomic positions in Ek, and generation of Fourier and maximum entropy method (MEM) maps etc
In the higher-dimensional description of icosahedral quasicrystals, the 6D model is described by a 6D icosahedral

Summary

Introduction

Quasicrystals (QCs) are long-range-ordered materials that generate self-similar diffraction patterns related to their scale incompatible with translational symmetry (Shechtman et al, 1984; Levine & Steinhardt, 1984). Structural analysis of QCs can be executed by utilizing the software package QUASI developed by Yamamoto (2008). This contains several programs which can be utilized for the direct method (lodemac) (Takakura et al, 2001), structure refinement (qcdiff), generation of atomic positions in Ek (qcstrc), and generation of Fourier and maximum entropy method (MEM) maps (qcmem) etc. A tool for building the initial structure model in the nD space has been lacking, which means scientists have to put a great deal of work into building the initial models To overcome this difficulty, the PyQCstrc library for the Python programming language was developed, with the aim of providing a tool for building nD models.

Occupation domains

Implementation and availability

Example

Summary and perspectives