Related papers: A comparative study using state-of-the-art electro…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
We numerically investigate the metastable equilibrium structure of deep supercooled and glassy water under pressure, covering the range of densities corresponding to the experimentally produced high-density and very-high-density amorphous…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
The binding energies of two-dimensional clusters (puddles) of $^4$He are calculated in the framework of the diffusion Monte Carlo method. The results are very well fitted by a mass formula in powers of $x=N^{-1/2}$, where $N$ is the number…
The primary purpose of this paper is to stimulate theoretical predictions of how to retain metastably hydrogenous materials made at high pressure P on release to ambient. Ultracondensed metallic hydrogen has been made at 140 GPa at finite…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
Properties of high entropy alloys are currently in the spotlight due to their promising applications. One of the least investigated aspects is the affinity of these alloys to hydrogen, its diffusion and reactions. In this study we apply…
We use video microscopy to study a two-dimensional (2D) model fluid of charged colloidal particles suspended in water and compute the pressure from the measured particle configurations. Direct experimental control over the particle density…
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
Prediction of hydrogen embrittlement requires a robust modelling approach and this will foster the safe adoption of hydrogen as a clean energy vector. A generalised computational model for hydrogen embrittlement is here presented, based on…
We study molecular para-hydrogen (p-${\rm H_{2}}$) and ortho-deuterium (o-${\rm D_{2}}$) in two dimensions and in the limit of zero temperature by means of the diffusion Monte Carlo method. We report energetic and structural properties of…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g. LaH10 at 170 GPa…
High-harmonic generation (HHG) in solids has emerged in recent years as a rapidly expanding and interdisciplinary field, attracting attention from both the condensed-matter and the atomic, molecular, and optics communities. It has exciting…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
A concentration-saturated helium mixture at the melting pressure consists of two liquid phases and one or two solid phases. The equilibrium system is univariant, whose properties depend uniquely on temperature. Four coexisting phases can…