Qi-Jun Ye
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View article: Crystal-structure matches for the B1-B2 and graphite-to-diamond transitions enumerated by Crystmatch
Crystal-structure matches for the B1-B2 and graphite-to-diamond transitions enumerated by Crystmatch Open
This dataset contains all the crystal-structure matches (CSMs) in Figures 9–14 of the paper Classification and enumeration of solid-solid phase transition mechanisms. Each sublattice match (SLM) is stored as its integer-matrix triplet (IMT…
View article: Determination of the melting temperature of hexagonal ice using Lee-Yang phase transition theory
Determination of the melting temperature of hexagonal ice using Lee-Yang phase transition theory Open
Lee-Yang phase transition theory is a milestone in statistical physics. Its applications in realistic systems, however, had been substantially hindered by availability of practical schemes to calculate the Lee-Yang zeros. In this manuscrip…
View article: Quantum Disorder Induced by Nuclear Tunneling in Lattice
Quantum Disorder Induced by Nuclear Tunneling in Lattice Open
Lattice degrees of freedom (DoFs) may induce quantum disorder (QD) when nuclear tunneling outvies long-range order, but conventional phonon theory is incapable of describing such QD phases. Here we develop a method based on path-integral m…
View article: Crystal-Structure Matches in Solid-Solid Phase Transitions
Crystal-Structure Matches in Solid-Solid Phase Transitions Open
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully …
View article: Complex phase diagram and supercritical matter
Complex phase diagram and supercritical matter Open
The supercritical region is often described as uniform with no definite transitions. The distinct behaviors of the matter therein (as liquid-like and gas-like), however, suggest ``supercritical boundaries". Here, we provide a mathematical …
View article: Dynamic phase transition theory
Dynamic phase transition theory Open
Thermodynamic conventions suffer from describing dynamical distinctions, especially when the structural and energetic changes induced by localized rare events are insignificant. By using the ensemble theory in the trajectory space, we pres…
View article: Dynamic Nature of High-Pressure Ice VII
Dynamic Nature of High-Pressure Ice VII Open
Starting from Shannon's definition of dynamic entropy, we propose a theory to describe the rare-event-determined dynamic states in condensed matter and their transitions and apply it to high-pressure ice VII. A dynamic intensive quantity n…
View article: Ferroelectric Problem beyond the Conventional Scaling Law
Ferroelectric Problem beyond the Conventional Scaling Law Open
Ferroelectric (FE) size effects against the scaling law were reported recently in ultrathin group-IV monochalcogenides, and extrinsic effects (e.g., defects and lattice strains) were often resorted to. Via first-principles based finite-tem…