相关论文: The structure in warm dense carbon
The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…
Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…
Vitreous GeO$_2$ has been compressed at high temperature, to investigate the effect of thermal activation on the structural reorganization during compression. The measurements were performed in-situ using micro Raman spectroscopy under…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
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…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
Simulations and diagnostics of high-energy-density plasmas and warm dense matter rely on models of material response properties, both static and dynamic (frequency-dependent). Here, we systematically investigate variations in dynamic…
The relative phase of the order parameters in the collision of two condensates can influence the outcome of their collision in the case of weak coupling. With increasing interaction strength however, the initially independent phases of the…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
The dependence of the superconducting transition temperature Tc of CaC6 has been determined as a function of hydrostatic pressure in both helium-loaded gas and diamond-anvil cells to 0.6 and 32 GPa, respectively. Following an initial…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…
The properties of water ice at megabar pressure are characterized with ab initio computer simulations. The focus lies on the metallic Cmcm phase and its insulating distorted analogue with Pnma symmetry. Both phases were recently predicted…
Based on the obtained earlier experimental conductivity graphs at detonation of five different high explosives, an analysis was performed which shows a correlation between the carbon content and the conductivity magnitude. An assumption was…
The supercritical state is currently viewed as uniform and homogeneous on the pressure-temperature phase diagram in terms of physical properties. Here, we study structural properties of the supercritical carbon dioxide, and discover the…
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…