Related papers: Structure and phase boundaries of compressed liqui…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
For a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the results of extensive calculations of the LLPT…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
First-order phase transitions are characterized by a discontinuous first derivative of the Gibbs free energy, so that volumes and entropies are discontinuous. Such transitions are common in the crystalline state, but extremely rare in…
An order parameter with broken polarization symmetry is proposed for the pressure-induced molecular dissociation transitions in nitrogen. The experimental dissociative transition pressure dependence of the calculated order parameter is well…
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics simulations at the temperature 2500 K. We report diffusion…
Water, a subject of human fascination for millennia, is likely the most studied substance on Earth, with an entire scientific field -- hydrodynamics -- dedicated to understanding water in motion. However, when water flows through…
The transition of a warm dense fluid hydrogen from insulator to a conducting state at pressures of the order of 20-300 GPa and temperatures of 1000-5000 K has been the subject of active scientific research over the past few decades. The use…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
We show evidence from computer simulations of a universal feature in the atoms dynamics of simple liquids that heralds the freezing transition. We develop a physically transparent model to shed light on the physics responsible for the…
Being the simplest element with just one electron and proton the electronic structure of the Hydrogen atom is known exactly. However, this does not hold for the complex interplay between them in a solid and in particular not at high…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
We study the crossover between liquid and solid electron phases in a two-dimensional harmonic trap as the density is progressively diluted. We infer the formation of geometrically ordered phases from charge distributions and pair…
The pattern of isentropes in the vicinity of a first-order phase transition is proposed as a key for a sub-classification. While the confinement--deconfinement transition, conjectured to set in beyond a critical end point in the QCD phase…
We propose a theoretical description of possible orientational glass transition in solid molecular para-hydrogen and ortho-deuterium under pressure supposing that they are mixtures of J=0 and J=2 states of molecules. The theory uses the…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…