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Published on: February 15, 2016
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Structural complexity and configurational entropy of crystals
1Department of Crystallography, St Petersburg State University, 199034 St Petersburg, Russia.
Summary
Crystal structure complexity, measured by Shannon information per atom, negatively impacts configurational entropy. This finding supports the inverse relationship between information and entropy, highlighting the physical nature of crystal structure information.
Area of Science:
- Crystallography
- Statistical Mechanics
- Information Theory
Background:
- Entropy is a fundamental thermodynamic property of crystalline solids.
- Information and entropy are generally considered reciprocal variables.
- Crystal structure complexity is quantifiable using measures like Shannon information.
Purpose of the Study:
- To statistically determine the contribution of crystal structure complexity to configurational entropy.
- To investigate the relationship between Shannon information per atom and configurational entropy.
- To confirm the physical nature of information encoded in crystal structures.
Main Methods:
- Statistical analysis of crystal structure data.
- Application of Shannon information theory to atomic complexity.
- Derivation of an equation relating structural complexity and entropy.
Main Results:
- Crystal structure complexity (Shannon information per atom) is a negative contributor to configurational entropy.
- The derived equation aligns with the Landauer principle.
- Complex crystal structures exhibit lower configurational entropy than simpler ones.
Conclusions:
- Information encoded in crystal structures is physical.
- The complexity-entropy relationship is statistically validated.
- This work reinforces the concept of information as a physical entity in condensed matter.
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