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

Area of Science:

• Materials Science
• Crystallography
• Computational Chemistry

Background:

• Quasicrystals (QCs) possess complex atomic structures described by higher-dimensional periodic models.
• Understanding the shape and partitioning of occupation domains (ODs) is vital for QC structural analysis.
• Current methods for building QC structure models are time-consuming due to complex OD shapes.

Purpose of the Study:

• To develop a computational tool for efficiently building atomic structure models of icosahedral quasicrystals (QCs).
• To simplify the process of determining occupation domain (OD) shapes and their partitioning in QC structural analysis.

Main Methods:

• Development of a Python3 package for quasicrystal structure modeling.
• Implementation of algorithms to handle complex occupation domain (OD) geometries.

Main Results:

• A user-friendly Python3 package for constructing icosahedral QC structure models is now available.
• The developed package significantly reduces the effort required for initial QC model building.

Conclusions:

• The new Python3 package facilitates the structural analysis of icosahedral quasicrystals.
• This tool is expected to accelerate research in QC materials science by simplifying model creation.