Towards an information-based theory of structure

Area of Science:

• Materials Science
• Theoretical Physics
• Chemistry

Background:

• Current theories of material structure often rely on symmetry, which has inherent limitations.
• Understanding particle-scale structure is crucial for predicting material properties.

Purpose of the Study:

• To propose a new theoretical framework for material structure based on information, not just symmetry.
• To introduce and validate a new local information quantifier, the extracopularity coefficient (E).

Main Methods:

• Describing the limitations of symmetry-based structure analysis.
• Utilizing the rapid decay of interparticle interaction strength to justify local system representation.
• Introducing the extracopularity coefficient (E) as a local information quantifier.

Main Results:

• The extracopularity coefficient (E) demonstrates nearly double the resolution of point group order (|G|) for common coordination geometries.
• Proof is provided for the generality of extracopularity over point symmetry.
• Local system representation through particle neighborhoods is supported by interaction strength decay.

Conclusions:

• A novel, information-centric theory of particle-scale material structure is proposed.
• The extracopularity coefficient (E) offers a more powerful and general local measure of material information compared to symmetry.
• This framework opens new avenues for understanding and predicting material behavior.