Related papers: Simple Metals at High Pressure
A one-dimensional long-range model of classical rotators with an extended degree of complexity, as compared to paradigmatic long-range systems, is introduced and studied. Working at constant density, in the thermodynamic limit one can prove…
Quantum phase transitions of metals involve changes in the Fermi surface, and can be divided into three categories. The first two categories involve symmetry breaking, and lead to a deformation or reconstruction of the Fermi surface. The…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
We have investigated the phase transition of the gas-liquid type, with an upper critical point, in a variant of the One Component Plasma model (OCP) that has a uniform but compressible compensating background. We have calculated the…
Some highly unusual features of a lipid-water liquid crystal are revealed by high pressure x-ray diffraction, light scattering and dilatometric studies of the lamellar (bilayer $L_{\alpha}$) to nonlamellar inverse hexagonal ($H_{II}$) phase…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…
The hysteresis or internal friction in the deformation of crystalline solids stressed cyclically is studied from the viewpoint of collective dislocation dynamics. Stress-controlled simulations of a dislocation dynamics model at various…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
The study of liquid-gas phase transition in heavy ion collisions has generated a lot of interest amongst the nuclear physicists in the recent years. In heavy ion collisions, there is no direct way of measuring the state variables like…
The traditional picture of solid-solid phase transformations assumes an ordered parent phase transforms into an ordered daughter phase via a single unique pathway. Zirconium and its prototypical phase transition from hexagonal close-packed…
We develop a new model for phase transformation kinetics in metals by generalizing the Levitas-Preston (LP) phase field model of martensite phase transformations (see Levitas and Preston (2002a,b); Levitas, Preston and Lee (2003)) to…
Thermodynamical properties of the nuclear matter at sub-saturation densities were investigated using a simple van der Waals-like equation of state with an additional term representing the symmetry energy. First-order isospin-asymmetric…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
We applied single-crystal X-ray diffraction and Raman spectroscopy in a diamond anvil cell up to 36 GPa and first principles theoretical calculations to study the molecular dissociation of solid iodine at high pressure. Unlike previously…
Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane exhibits structural phase transformation at 20.4…
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to…
Behaviours of hydrogen, such as fluidity and metallicity, are crucial for our understanding of planetary interiors and the emerging field of high-temperature superconducting hydrides. These behaviours were discovered in complex phase…