相关论文: Transformation Pathways of Silica under High Press…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
The purpose of this work is to use active particles to study the effect of facilitation on supercooled liquids. To this end we investigate the behavior of a model supercooled liquid doped with intermittently active and intermittently slowed…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Recent studies of the phase diagram for spherical, purely repulsive, active particles established the existence of a transition from a liquid-like to a solid-like phase analogous to the one observed in colloidal systems at thermal…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
We simulate a two dimensional model of self-propelled particles confined by a deformable boundary. The particles tend to accumulate near the boundary and the shape of the boundary deforms upon the collisions. We find that there are two…
Bottom-up synthesis of two-dimensional transition-metal silicates has been challenging due to strong overlayer-substrate interactions, which prevents the exfoliation of the overlayer. Here, using density functional theory calculations, we…
We develop a critical-state model of fused silica plasticity on the basis of data mined from molecular dynamics (MD) calculations. The MD data is suggestive of an irreversible densification transition in volumetric compression resulting in…
Crystallization pressure drives deformation and damage in monuments, buildings and the Earth's crust. Even though the phenomenon has been known for 170 years there is no agreement between theoretical calculations of the maximum attainable…
The lattice dynamics of the silica polymorph {\alpha}-cristobalite has been investigated by a combination of diffuse and inelastic x-ray scattering and ab initio lattice dynamics calculations. Phonon dispersion relations and vibrational…
Pressure-induced phase transformation occurs during silicon (Si) wafering processes. \b{eta}-tin (Si-II) phase is formed at high pressures, followed by the transformation to Si-XII, Si-III or/and amorphous Si ({\alpha}-Si) phases during the…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
We present the first molecular dynamics study to probe the mechanisms of anomalous diffusion in cationic surfactant micelles in the presence of explicit salt and solvent-mediated interactions. Simulations show that when the counter ion…
Non-linear absorption phenomena induced by controlled irradiation with a femtosecond laser beam can be used to tailor materials properties within the bulk of substrates. One of the most successful applications of this technique is the…
It is believed at present that the chiral transition changes from a smooth crossover to a first-order transition at low temperatures and high densities. Such regime is commonly analyzed using effective models since first principle…
The structure of the transient layer at the interface between air and the aqueous solution of silica nanoparticles with the size distribution of particles that has been determined from small-angle scattering has been studied by the X-ray…
We study how the rigidity transition in a triangular lattice changes as a function of anisotropy by preferentially filling bonds on the lattice in one direction. We discover that the onset of rigidity in anisotropic spring networks arises…
Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide…