Topological framework for local structure analysis in condensed matter

DOI10.1073/PNAS.1505788112MaRDI QIDQ2962307zbMATH OpenOpenAlexWikidataFDO

Authors Emanuel A. Lazar, Jian Han, D. J. Srolovitz

Publication date 16 February 2017

Published in Proceedings of the National Academy of Sciences (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1508.05937

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25)

Abstract: Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent particles, understanding that structure is a primary objective of condensed matter research. Although perfect crystals are fully described by a set of translation and basis vectors, real-world materials are never perfect, as thermal vibrations and defects introduce significant deviation from ideal order. Meanwhile, liquids and glasses present yet more complexity. A complete understanding of structure thus remains a central, open problem. Here we propose a unified mathematical framework, based on the topology of the Voronoi cell of a particle, for classifying local structure in ordered and disordered systems that is powerful and practical. We explain the underlying reason why this topological description of local structure is better suited for structural analysis than continuous descriptions. We demonstrate the connection of this approach to the behavior of physical systems and explore how crystalline structure is compromised at elevated temperatures. We also illustrate potential applications to identifying defects in plastically deformed polycrystals at high temperatures, automating analysis of complex structures, and characterizing general disordered systems.

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Cites work

• Fast parallel algorithms for short-range molecular dynamics
• On the Maximum Order of the Automorphism Group of a Planar Triply Connected Graph

Cited in

(11)

• Statistical topology of perturbed two-dimensional lattices
• On fiber diameters of continuous maps
• TOPOLOGICAL LOCALISATION OF DEFECTS AT ATOMIC SCALE
• Revealing the three-dimensional structure of liquids using four-point correlation functions
• Evolution of local motifs and topological proximity in self-assembled quasi-crystalline phases
• Importance of topology in materials science
• Topological features in crystal structures: a quotient graph assisted analysis of underlying nets and their embeddings
• Voronoi chains, blocks, and clusters in perturbed square lattices
• Topological population analysis from higher order densities. I: Hartree-Fock level
• An extension to \textsc{Voro++} for multithreaded computation of Voronoi cells
• FaVAD: a software workflow for characterization and visualizing of defects in crystalline structures

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