Related papers: Quantum molecular dynamics simulations of lithium …
The molecular-to-atomic liquid-liquid transition (LLT) in high-pressure hydrogen is a fundamental topic touching domains from planetary science to materials modeling. Yet, the nature of the LLT is still under debate. To resolve it,…
The melting curve of pure silica (SiO$_2$) was determined using {\it ab initio} density functional theory together with the solid-liquid coexisting approach, thermodynamic integration and the Z method. The melting curves are consistent with…
We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly, we find it crucial to account for proper core-valence…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Fluid dynamics simulations of melting and crater formation at the surface of a copper cathode exposed to high plasma heat fluxes and pressure gradients are presented. The predicted deformations of the free surface and the temperature…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
The single-particle and collective dynamical properties of liquid lithium have been evaluated at several thermodynamic states near the triple point. This is performed within the framework of mode-coupling theory, using a self-consistent…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
The dynamics of a large number of liquids and polymers exhibit scaling properties characteristic of a simple repulsive inverse power law (IPL) potential, most notably the superpositioning of relaxation data as a function of the variable…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
Using molecular dynamics (MD) simulation, we have calculated the melting temperature of two-dimensional electron systems on $ 240$\AA-$ 500$\AA helium films supported by substrates of dielectric constants $ \epsilon_{s}=2.2-11.9$ at areal…
Using molecular dynamics simulations, we study a spherically-symmetric ``two-scale'' Jagla potential with both repulsive and attractive ramps. This potential displays a liquid-liquid phase transition with a positively sloped coexistence…
We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…
Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic…