Experimental Validation of Field Dynamic Number Equation: R′-Space Group Mapping and Symmetry Oscillation in the Mg-Si Binary System

The Field Dynamic Number Equation (FDNE) introduces a dimensionless parameter R′ = |E_above_hull| / (|E_formation| + ε), derived from convex hull thermodynamics, to quantify the phase transition readiness of crystalline polymorphs. This study presents the first systematic experimental validation of the FDNE theory through the Mg-Si binary system, leveraging the OQMD database (1,407,395 materials) cross-validated with the AFLOW database. Key findings: (1) R′ ≈ 16 maps to space group P6₃/mmc (#194), matching the experimental Mg₂Si high-pressure endpoint at ~21.3 GPa; (2) a non-monotonic symmetry oscillation pattern is discovered; (3) three target space groups (Cmcm #63, P4/mmm #123, Imma #74) are validated as exclusive high-pressure indicators. This is the English version of the paper, which also exists in Chinese (DOI: 10.5281/zenodo.21483316).

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Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-07-22
DOI
https://doi.org/10.5281/zenodo.21483428
Primary Topic
High-pressure geophysics and materials
Type
article
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article

Experimental Validation of Field Dynamic Number Equation: R′-Space Group Mapping and Symmetry Oscillation in the Mg-Si Binary System

Chao Qin
Zenodo (CERN European Organization for Nuclear Research)
High-pressure geophysics and materials
article

Experimental Validation of Field Dynamic Number Equation: R′-Space Group Mapping and Symmetry Oscillation in the Mg-Si Binary System

Chao Qin
article en

Abstract

The Field Dynamic Number Equation (FDNE) introduces a dimensionless parameter R′ = |E_above_hull| / (|E_formation| + ε), derived from convex hull thermodynamics, to quantify the phase transition readiness of crystalline polymorphs. This study presents the first systematic experimental validation of the FDNE theory through the Mg-Si binary system, leveraging the OQMD database (1,407,395 materials) cross-validated with the AFLOW database. Key findings: (1) R′ ≈ 16 maps to space group P6₃/mmc (#194), matching the experimental Mg₂Si high-pressure endpoint at ~21.3 GPa; (2) a non-monotonic symmetry oscillation pattern is discovered; (3) three target space groups (Cmcm #63, P4/mmm #123, Imma #74) are validated as exclusive high-pressure indicators. This is the English version of the paper, which also exists in Chinese (DOI: 10.5281/zenodo.21483316).

Zenodo (CERN European Organization for Nuclear Research)
Minzu Normal University of Xingyi (CN)
Openalex Percentile: Top 10%
High-pressure geophysics and materials
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