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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…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
Polymer composites are ideal candidates for next generation biomimetic soft materials because of their exquisite bottom-up designability. However, the richness of behaviours comes at a price: the need for precise and extensive…
Two- and three-dimensional electron gases with a uniform neutralizing background are studied at negative compressibility. Parametrized expressions for the dielectric function are used to access this strong-coupling regime, where the…
Atmospheric convection behaves differently in hydrogen-rich atmospheres compared to higher mean molecular weight atmospheres due to compositional gradients of tracers. Previous 1D studies predict that when a condensible tracer exceeds a…
When poured into a container, cohesive granular materials form low-density, open granular aggregates. If pressed upon with a ram, these aggregates densify by particle rearrangement. Here we introduce experimental evidence to the effect that…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
The structure of La$_{1-x}$Ca$_{x}$MnO$_{3}$ solid solutions (x=0, 0.25, 0.50, 0.67, 1) under high pressure (up to 40-45 GPa) has been investigated by synchrotron X-ray powder diffraction (XRD) in order to characterize their volume…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…
We have considered one-dimensional Bose-Fermi mixture with equal densities and unequal masses using numerical density matrix renormalization group (DMRG). For the mass ratio of K-Rb mixture and attraction between bosons and fermions, we…
We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…
Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the…
The nuclear symmetry energy as a function of density is rather poorly constrained theoretically and experimentally both below saturation density, but particularly at high density, where very few relevant experimental data exist. We discuss…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
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…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…