相关论文: Modelling the atomic structure of very high-densit…
Compositionally tunable vanadium oxyhydrides Sr2VO4-xHx (x = 0 - 1) without considerable anion vacancy were synthesized by high-pressure solid state reaction. The crystal structures and their properties were characterized by powder neutron…
We study the phase ordering dynamics of a two dimensional model colloidal solid using molecular dynamics simulations. The colloid particles interact with each other with a Hamaker potential modified by the presence of equatorial "patches"…
The D2O ice VI to ice XV hydrogen ordering phase transition at ambient pressure is investigated in detail with neutron diffraction. The lattice constants are found to be sensitive indicators for hydrogen ordering. The a and b lattice…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We study the disorder-to-order transition in a collection of polar self-propelled particles interacting through a distance dependent alignment interaction. Strength of the interaction, $a^{d}$ ($0<a<1$) decays with metric distance $d$…
Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 defect phase presented in the double layer ice on the Au (111)…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
The cubic blue phases of liquid crystals are fascinating and technologically promising examples of hierarchically structured soft materials, comprising ordered networks of defect lines (disclinations) within a liquid crystalline matrix. We…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
We use the sixteen vertex model to describe bi-dimensional artificial spin ice (ASI). We find excellent agreement between vertex densities in fifteen differently grown samples and the predictions of the model. Our results demonstrate that…
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…
Ice desorption affects the evolution of the gas-phase chemistry during the protostellar stage, and also determines the chemical composition of comets forming in circumstellar disks. From observations, most volatile species are found in…
We present a method for computing the 6-dimensional coarse-grained phase-space density $f(x,v)$ in an N-body system, and derive its distribution function $v(f)$. The method is based on Delaunay tessellation, where $v(f)$ is obtained with an…
Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In…
Ice crystals growing in highly supersaturated air at temperatures near -5 C exhibit a distinctive, nonplanar dendritic morphology that has not been previously documented or explained. We examine this structure and identify its most…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
A disordered (glassy) state has been searched in solid 3He deformed in the course of experiment employing precise measurements of pressure. The analysis of the temperature dependence of the crystal pressure measured at a constant volume…
We use a series of molecular dynamics simulations, and analytical theory, to demonstrate that a system of hard spheres confined to a narrow cylindrical channel exhibits a continuous phase transition from an isotropic fluid at low densities,…
Snow is a porous disordered medium consisting of air and three water phases: ice, vapour and liquid. The ice phase consists of an assemblage of grains, ice matrix, initially arranged over a random load bearing skeleton. The quantitative…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…