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Structure characterization and predictability by Voronoi analysis
1Department of Materials, University of Leeds, Leeds LS2 9JT, England. swc@soton.ac.uk
Summary
Voronoi tessellation offers a powerful, assumption-free method to analyze atomic structures. This technique reveals insights into atomic coordination and neighbor influences, correlating structural data with atomic properties.
Area of Science:
- Materials Science
- Crystallography
- Computational Chemistry
Background:
- Tessellation methods provide unique ways to characterize atomic structures.
- Voronoi tessellation stands out due to its lack of constraining assumptions.
Purpose of the Study:
- To demonstrate the extraction of information from atomic structures using Voronoi tessellation.
- To gain insights into atomic coordination patterns and neighbor influences.
Main Methods:
- Construction and analysis of Voronoi tessellations for atomic structures.
- Calculation of typical Voronoi volumes for 72 atom types across 249 binary compounds.
Main Results:
- Voronoi volumes are characteristic for atom types but vary based on compound type (metal, semimetal, semiconductor, insulator).
- Smaller volume variations exist within these categories, indicating sensitivity to specific atomic environments.
Conclusions:
- Voronoi tessellation is a valuable tool for understanding atomic structure and coordination.
- Structural information derived from Voronoi volumes can potentially be correlated with fundamental atomic properties.