Related papers: High pressure melt dynamics in shock-compressed ti…
Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
We realize laser cooling and trapping of titanium (Ti) atoms in a mangeto-optical trap (MOT). While Ti does not possess a transition suitable for laser cooling out of its $\mathrm{3d^24s^2}$ $\mathrm{a^3F}$ ground term, there is such a…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…
We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and…
Based on ab initio molecular dynamics simulations, we determined the melting curve of magnesium (Mg) up to ~460 GPa using the solid-liquid coexistence method. Between ~30 and 100 GPa, our melting curve is noticeably lower than those from…
This work reports superconductivity studies in the intermetallic Ti$_{0.85}$Pd$_{0.15}$ performed in normal conditions and under hydrostatic pressure. The crystal structure of the compound has a body centered cubic at room temperature and…
Density Functional Theory calculations using the quasi-harmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases…
Characterising materials at pressures of several megabar and temperatures of a few thousand Kelvin is critical for the understanding of the Warm Dense Matter regime and to improve planetary models as these conditions are typical of planets'…
High pressure and high temperature properties of AB (A = $^6$Li, $^7$Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H$^{-}$ sublattice features in the low-pressure electronic structure…
We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are…
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…
Cu is an ubiquitous material used in industry for its great thermal and electrical properties. Studying the high-pressure high temperature properties of copper (Cu) is relevant for nuclear fusion research as projectiles and flyers used in…
Supersolid is a mysterious and puzzling state of matter whose possible existence has stirred a vigorous debate among physicists for over 60 years. Its elusive nature stems from the coexistence of two seemingly contradicting properties,…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
High-pressure X-ray diffraction experiments were performed on Ti-Al-V alloys to investigate the effect of composition on structural stability, focusing on Ti-3Al-2.5V and comparing with pure Titanium and Ti-6Al-4V. Measurements using…
We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In this article we assess the 10 most…
We develop a Continuous Hugoniot Method for the efficient simulation of shock wave fronts with molecular dynamics. This approach achieves a significantly improved efficiency in the generation of a dense sampling of steady-state shock front…