2026/04/20 by Fabiana Ferracina, Anh Khoa Augustin Lu, X.N. Du +4 · 1 voice
Computer Science · Engineering · Materials Science · #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #Topological and Geometric Data Analysis
paper · doi:10.1088/1361-648x/ae6216
openalex publication_date 2026/04/20 · openalex created_date 2026/04/21 · openalex updated_date 2026/06/18
Abstract We present a comprehensive molecular dynamics and topological data analysis study of liquid copper structure and transport properties at supercritical pressure. Contrary to expectations that viscosity decreases monotonically with temperature approaching 10 −5 Pa·s (Angell 1995 Science 267 1924–35), we observe an anomalous viscosity increase at high temperatures. This behavior correlates with fundamental changes in local atomic topology and medium-range order. Using persistent homology (PH) to characterize 1-dimensional holes ( H 1 ) and 2-dimensional voids ( H 2 ), combined with pair distribution functions, radial distribution functions, and coordination number analysis, we reveal significant structural reorganization between 5000 K and 10000 K at 100 kbar (10 GPa) pressure. Shannon entropy increases by ∼15% for both H 1 and H 2 features above the Frenkel line, indicating a transition from the liquid-like to gas-like dynamics while maintaining high interatomic coordination. Our results demonstrate that this transition represents a genuine transition in both transport properties and topological structure in supercritical metallic liquids.